2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene — IUPAC name, SMILES, InChIKey & properties

Name: 2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene

2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 159967447) has the molecular formula C82H83Br2Cl7F15N3 and a molecular weight of 1803.54 g/mol. Its IUPAC name is 2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name	2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
PubChem CID	159967447
Molecular Formula	C82H83Br2Cl7F15N3
Molecular Weight	1803.54 g/mol
Exact Mass	1797.25
IUPAC Name	2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILES	CC(C)c1cc(Cl)nc(Cl)c1.CC(C)c1cc(F)cc(F)c1.CC(C)c1cc(F)cc(F)c1Cl.CC(C)c1cc(F)ccc1F.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccccc1C(F)(F)F.Cc1cc(Br)cc(C(F)(F)F)c1.Cc1cc(Cl)c(Br)c(Cl)c1.Cc1cc(Cl)ccn1.Cc1ncccc1Cl
InChI	InChI=1S/2C10H11F3.C9H9ClF2.2C9H10F2.C8H6BrF3.C8H9Cl2N.C7H5BrCl2.2C6H6ClN/c1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-5(2)7-3-6(11)4-8(12)9(7)10;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)8-5-7(10)3-4-9(8)11;1-5-2-6(8(10,11)12)4-7(9)3-5;1-5(2)6-3-7(9)11-8(10)4-6;1-4-2-5(9)7(8)6(10)3-4;1-5-4-6(7)2-3-8-5;1-5-6(7)3-2-4-8-5/h23-7H,1-2H3;3-5H,1-2H3;23-6H,1-2H3;2-4H,1H3;3-5H,1-2H3;2-3H,1H3;2*2-4H,1H3
InChIKey	OECPULXZDUBKDM-UHFFFAOYSA-N
XLogP	33.01
TPSA	38.67 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	109
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1803.54
LogP ≤ 5	33.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

The IUPAC name of 2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene (CID 159967447) is 2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene.

What is the SMILES notation for 2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

The canonical SMILES for 2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is CC(C)c1cc(Cl)nc(Cl)c1.CC(C)c1cc(F)cc(F)c1.CC(C)c1cc(F)cc(F)c1Cl.CC(C)c1cc(F)ccc1F.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccccc1C(F)(F)F.Cc1cc(Br)cc(C(F)(F)F)c1.Cc1cc(Cl)c(Br)c(Cl)c1.Cc1cc(Cl)ccn1.Cc1ncccc1Cl.

What is the InChIKey of 2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

The InChIKey is OECPULXZDUBKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H11F3.C9H9ClF2.2C9H10F2.C8H6BrF3.C8H9Cl2N.C7H5BrCl2.2C6H6ClN/c1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-7(2)8-5-3-4-6-9(8)10(11,12)13;1-5(2)7-3-6(11)4-8(12)9(7)10;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)8-5-7(10)3-4-9(8)11;1-5-2-6(8(10,11)12)4-7(9)3-5;1-5(2)6-3-7(9)11-8(10)4-6;1-4-2-5(9)7(8)6(10)3-4;1-5-4-6(7)2-3-8-5;1-5-6(7)3-2-4-8-5/h2*3-7H,1-2H3;3-5H,1-2H3;2*3-6H,1-2H3;2-4H,1H3;3-5H,1-2H3;2-3H,1H3;2*2-4H,1H3.

What are the key properties of 2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene?

Where does this data come from?

All data for 2-bromo-1,3-dichloro-5-methylbenzene;1-bromo-3-methyl-5-(trifluoromethyl)benzene;2-chloro-1,5-difluoro-3-propan-2-ylbenzene;3-chloro-2-methylpyridine;4-chloro-2-methylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1,3-difluoro-5-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene;1-propan-2-yl-2-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 159967447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).