2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene — IUPAC name, SMILES, InChIKey & properties

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About 2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene

2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene (PubChem CID 159241162) has the molecular formula C156H219BrCl3F7N10OS4 and a molecular weight of 2698.05 g/mol. Its IUPAC name is 2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene.

Molecular Properties

Compound Name	2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene
PubChem CID	159241162
Molecular Formula	C156H219BrCl3F7N10OS4
Molecular Weight	2698.05 g/mol
Exact Mass	2693.44
IUPAC Name	2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene
SMILES	CC(C)=C/C(C)=C\N.CC1CCC(C)CC1.CC1CCN(C)CC1.CC1CCN(C)CC1.CN1CCN(C)CC1.Cc1c[nH]c(C)c1.Cc1cc(F)c(C)c(Cl)c1.Cc1cc(F)c(C)c(F)c1.Cc1cc(F)c(C)cc1F.Cc1ccc(C)c(Br)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1cnc(C)nc1.Cc1coc(C)c1.Cc1csc(C)c1.Cc1csc(C)c1.Cc1csc(C)c1Cl.Cc1csc(C)n1
InChI	InChI=1S/C9H12.C8H9Br.C8H8ClF.C8H9Cl.2C8H8F2.2C8H9F.C8H16.C8H10.2C7H15N.C7H9N.C7H13N.C6H7ClS.C6H14N2.C6H8N2.C6H9N.C6H8O.2C6H8S.C5H7NS/c1-7-4-5-8(2)9(3)6-7;1-6-3-4-7(2)8(9)5-6;1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;1-5-3-8(10)6(2)4-7(5)9;1-5-3-7(9)6(2)8(10)4-5;21-6-3-4-7(2)8(9)5-6;41-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-6(2)4-7(3)5-8;1-4-3-8-5(2)6(4)7;1-7-3-5-8(2)6-4-7;1-5-3-7-6(2)8-4-5;41-5-3-6(2)7-4-5;1-4-3-7-5(2)6-4/h4-6H,1-3H3;3-5H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;23-4H,1-2H3;23-5H,1-2H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;27H,3-6H2,1-2H3;3-5H,1-2H3;4-5H,8H2,1-3H3;3H,1-2H3;3-6H2,1-2H3;3-4H,1-2H3;3-4,7H,1-2H3;3*3-4H,1-2H3;3H,1-2H3/b;;;;;;;;;;;;;7-5-;;;;;;;;
InChIKey	KUCPYJLEUHSSGD-RFCQYEMNSA-N
XLogP	47.12
TPSA	119.47 Å²
H-Bond Donors	2
H-Bond Acceptors	14
Rotatable Bonds	1
Heavy Atoms	182
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2698.05
LogP ≤ 5	47.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene?

The IUPAC name of 2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene (CID 159241162) is 2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene.

What is the SMILES notation for 2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene?

The canonical SMILES for 2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene is CC(C)=C/C(C)=C\N.CC1CCC(C)CC1.CC1CCN(C)CC1.CC1CCN(C)CC1.CN1CCN(C)CC1.Cc1c[nH]c(C)c1.Cc1cc(F)c(C)c(Cl)c1.Cc1cc(F)c(C)c(F)c1.Cc1cc(F)c(C)cc1F.Cc1ccc(C)c(Br)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(Cl)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)c(F)c1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1cnc(C)nc1.Cc1coc(C)c1.Cc1csc(C)c1.Cc1csc(C)c1.Cc1csc(C)c1Cl.Cc1csc(C)n1.

What is the InChIKey of 2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene?

The InChIKey is KUCPYJLEUHSSGD-RFCQYEMNSA-N. The full InChI is InChI=1S/C9H12.C8H9Br.C8H8ClF.C8H9Cl.2C8H8F2.2C8H9F.C8H16.C8H10.2C7H15N.C7H9N.C7H13N.C6H7ClS.C6H14N2.C6H8N2.C6H9N.C6H8O.2C6H8S.C5H7NS/c1-7-4-5-8(2)9(3)6-7;1-6-3-4-7(2)8(9)5-6;1-5-3-7(9)6(2)8(10)4-5;1-6-3-4-7(2)8(9)5-6;1-5-3-8(10)6(2)4-7(5)9;1-5-3-7(9)6(2)8(10)4-5;2*1-6-3-4-7(2)8(9)5-6;4*1-7-3-5-8(2)6-4-7;1-6-3-4-7(2)8-5-6;1-6(2)4-7(3)5-8;1-4-3-8-5(2)6(4)7;1-7-3-5-8(2)6-4-7;1-5-3-7-6(2)8-4-5;4*1-5-3-6(2)7-4-5;1-4-3-7-5(2)6-4/h4-6H,1-3H3;3-5H,1-2H3;3-4H,1-2H3;3-5H,1-2H3;2*3-4H,1-2H3;2*3-5H,1-2H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;2*7H,3-6H2,1-2H3;3-5H,1-2H3;4-5H,8H2,1-3H3;3H,1-2H3;3-6H2,1-2H3;3-4H,1-2H3;3-4,7H,1-2H3;3*3-4H,1-2H3;3H,1-2H3/b;;;;;;;;;;;;;7-5-;;;;;;;;.

What are the key properties of 2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene?

Where does this data come from?

All data for 2-bromo-1,4-dimethylbenzene;2-chloro-1,4-dimethylbenzene;3-chloro-2,4-dimethylthiophene;1-chloro-3-fluoro-2,5-dimethylbenzene;1,3-difluoro-2,5-dimethylbenzene;1,4-difluoro-2,5-dimethylbenzene;1,4-dimethylcyclohexane;2,4-dimethylfuran;(1Z)-2,4-dimethylpenta-1,3-dien-1-amine;1,4-dimethylpiperazine;bis(1,4-dimethylpiperidine);2,5-dimethylpyridine;2,5-dimethylpyrimidine;2,4-dimethyl-1H-pyrrole;2,4-dimethyl-1,3-thiazole;bis(2,4-dimethylthiophene);bis(2-fluoro-1,4-dimethylbenzene);1,2,4-trimethylbenzene;1,4-xylene is sourced from PubChem (CID 159241162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).