4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile

C13H14BrFN2 — CID 115150017

IUPAC4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(Nc2cc(Br)ccc2F)CC1
InChIInChI=1S/C13H14BrFN2/c14-10-3-6-12(15)13(7-10)17-11-4-1-9(8-16)2-5-11/h3,6-7,9,11,17H,1-2,4-5H2
InChIKeyVEFQLSPZHCHWNO-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.08
Rot. Bonds2

About 4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile

4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile (PubChem CID 115150017) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is 4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile
PubChem CID115150017
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC Name4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(Nc2cc(Br)ccc2F)CC1
InChIInChI=1S/C13H14BrFN2/c14-10-3-6-12(15)13(7-10)17-11-4-1-9(8-16)2-5-11/h3,6-7,9,11,17H,1-2,4-5H2
InChIKeyVEFQLSPZHCHWNO-UHFFFAOYSA-N
XLogP4.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-bromo-2-fluoroanilino)cyclohexan-1-ol
CID 106593664
N-(5-bromo-2-fluorophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43555455
4-bromo-2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzonitrile
CID 107797461
N-(5-bromo-2-fluorophenyl)-1-ethylazepan-4-amine
CID 65074592
4-bromo-2-fluoro-N-(4-propan-2-ylcyclohexyl)aniline
CID 63419248
2-(5-bromo-2-fluorophenyl)-2-(cyclopropylamino)acetonitrile
CID 43151679
3-bromo-N-cyclopropyl-2,4-difluoroaniline
CID 101495757
N-(4-bromo-2-fluorophenyl)piperidin-4-amine
CID 61016241
N-(5-bromo-2-fluorophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466120
5-bromo-N-(dicyclopropylmethyl)-2-fluoroaniline
CID 43555384
N-(4-cyanocyclohexyl)-3,4-difluorobenzamide
CID 115270179
5-bromo-N-(1-cyclopentylethyl)-2-fluoroaniline
CID 63424276

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile (CID 115150017) is 4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile is N#CC1CCC(Nc2cc(Br)ccc2F)CC1.
What is the InChIKey of 4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile?
The InChIKey is VEFQLSPZHCHWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c14-10-3-6-12(15)13(7-10)17-11-4-1-9(8-16)2-5-11/h3,6-7,9,11,17H,1-2,4-5H2.
What are the key properties of 4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile?
4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile has a molecular weight of 297.17 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluoroanilino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 115150017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).