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

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

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

4-bromo-2-fluoro-1-propan-2-ylbenzene;1-chloro-3-methyl-2-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;3-methylpyridine;3-propan-2-ylbenzonitrile;4-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 159532183) has the molecular formula C99H115BrCl5F7N4 and a molecular weight of 1751.19 g/mol. Its IUPAC name is 4-bromo-2-fluoro-1-propan-2-ylbenzene;1-chloro-3-methyl-2-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;3-methylpyridine;3-propan-2-ylbenzonitrile;4-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name	4-bromo-2-fluoro-1-propan-2-ylbenzene;1-chloro-3-methyl-2-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;3-methylpyridine;3-propan-2-ylbenzonitrile;4-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene
PubChem CID	159532183
Molecular Formula	C99H115BrCl5F7N4
Molecular Weight	1751.19 g/mol
Exact Mass	1746.66
IUPAC Name	4-bromo-2-fluoro-1-propan-2-ylbenzene;1-chloro-3-methyl-2-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;3-methylpyridine;3-propan-2-ylbenzonitrile;4-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILES	CC(C)c1c(F)cccc1F.CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(Br)cc1F.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1cccc(C#N)c1.CC(C)c1ccccc1F.CC(C)c1ccncc1.Cc1cccc(Cl)c1C(C)C.Cc1cccnc1.[C-]#[N+]c1ccc(C(C)C)cc1
InChI	InChI=1S/C10H13Cl.C10H11F3.2C10H11N.C9H10BrF.2C9H10Cl2.C9H10F2.C9H11F.C8H11N.C6H7N/c1-7(2)10-8(3)5-4-6-9(10)11;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-4-9(6-10)7-11;1-6(2)8-4-3-7(10)5-9(8)11;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)7-3-4-8(10)9(11)5-7;1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-3-5-9-6-4-8;1-6-3-2-4-7-5-6/h4-7H,1-3H3;3-7H,1-2H3;4-8H,1-2H3;3-6,8H,1-2H3;4*3-6H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;2-5H,1H3
InChIKey	MDDGELRKYXWCFF-UHFFFAOYSA-N
XLogP	35.22
TPSA	53.93 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	10
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1751.19
LogP ≤ 5	35.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

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

The IUPAC name of 4-bromo-2-fluoro-1-propan-2-ylbenzene;1-chloro-3-methyl-2-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;3-methylpyridine;3-propan-2-ylbenzonitrile;4-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene (CID 159532183) is 4-bromo-2-fluoro-1-propan-2-ylbenzene;1-chloro-3-methyl-2-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;3-methylpyridine;3-propan-2-ylbenzonitrile;4-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene.

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

The canonical SMILES for 4-bromo-2-fluoro-1-propan-2-ylbenzene;1-chloro-3-methyl-2-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;3-methylpyridine;3-propan-2-ylbenzonitrile;4-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene is CC(C)c1c(F)cccc1F.CC(C)c1cc(Cl)cc(Cl)c1.CC(C)c1ccc(Br)cc1F.CC(C)c1ccc(C(F)(F)F)cc1.CC(C)c1ccc(Cl)c(Cl)c1.CC(C)c1cccc(C#N)c1.CC(C)c1ccccc1F.CC(C)c1ccncc1.Cc1cccc(Cl)c1C(C)C.Cc1cccnc1.[C-]#[N+]c1ccc(C(C)C)cc1.

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

The InChIKey is MDDGELRKYXWCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.C10H11F3.2C10H11N.C9H10BrF.2C9H10Cl2.C9H10F2.C9H11F.C8H11N.C6H7N/c1-7(2)10-8(3)5-4-6-9(10)11;1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-4-9(6-10)7-11;1-6(2)8-4-3-7(10)5-9(8)11;1-6(2)7-3-8(10)5-9(11)4-7;1-6(2)7-3-4-8(10)9(11)5-7;1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-3-5-9-6-4-8;1-6-3-2-4-7-5-6/h4-7H,1-3H3;3-7H,1-2H3;4-8H,1-2H3;3-6,8H,1-2H3;4*3-6H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;2-5H,1H3.

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

Where does this data come from?

All data for 4-bromo-2-fluoro-1-propan-2-ylbenzene;1-chloro-3-methyl-2-propan-2-ylbenzene;1,2-dichloro-4-propan-2-ylbenzene;1,3-dichloro-5-propan-2-ylbenzene;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-isocyano-4-propan-2-ylbenzene;3-methylpyridine;3-propan-2-ylbenzonitrile;4-propan-2-ylpyridine;1-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 159532183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).