2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile

C15H18BrFN2 — CID 107533085

IUPAC2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
SMILESCC1CCCC(Nc2ccc(C#N)c(Br)c2F)C1C
InChIInChI=1S/C15H18BrFN2/c1-9-4-3-5-12(10(9)2)19-13-7-6-11(8-18)14(16)15(13)17/h6-7,9-10,12,19H,3-5H2,1-2H3
InChIKeyWOAGYWHJAJZRAW-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.70
Rot. Bonds2

About 2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile

2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile (PubChem CID 107533085) has the molecular formula C15H18BrFN2 and a molecular weight of 325.23 g/mol. Its IUPAC name is 2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
PubChem CID107533085
Molecular FormulaC15H18BrFN2
Molecular Weight325.23 g/mol
Exact Mass324.06
IUPAC Name2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
SMILESCC1CCCC(Nc2ccc(C#N)c(Br)c2F)C1C
InChIInChI=1S/C15H18BrFN2/c1-9-4-3-5-12(10(9)2)19-13-7-6-11(8-18)14(16)15(13)17/h6-7,9-10,12,19H,3-5H2,1-2H3
InChIKeyWOAGYWHJAJZRAW-UHFFFAOYSA-N
XLogP4.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,3-dimethylcyclohexyl)amino]-5-(trifluoromethyl)benzonitrile
CID 43153542
5-amino-2-[(2,3-dimethylcyclohexyl)amino]benzonitrile
CID 61295781
2-bromo-3-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
CID 107533583
2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile
CID 107533299
4-(azetidin-3-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537713
2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile
CID 107533681
3-chloro-N-(2,3-dimethylcyclohexyl)-2-fluoroaniline
CID 64774574
2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile
CID 107533709
2-chloro-3-methyl-4-[[(1R,2S)-2-methylcyclopentyl]amino]benzonitrile
CID 126752672
2-chloro-3-methyl-4-[[(1R)-2-methylcyclopentyl]amino]benzonitrile
CID 126752630
N-(2,3-dimethylcyclohexyl)-2,4,5-trifluoroaniline
CID 64760115
2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 107534098

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile (CID 107533085) is 2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile is CC1CCCC(Nc2ccc(C#N)c(Br)c2F)C1C.
What is the InChIKey of 2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile?
The InChIKey is WOAGYWHJAJZRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2/c1-9-4-3-5-12(10(9)2)19-13-7-6-11(8-18)14(16)15(13)17/h6-7,9-10,12,19H,3-5H2,1-2H3.
What are the key properties of 2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile?
2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile has a molecular weight of 325.23 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile is sourced from PubChem (CID 107533085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).