3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile

C15H11BrClFN2 — CID 107611520

IUPAC3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile
SMILESN#CCC(Nc1c(Cl)cc(F)cc1Br)c1ccccc1
InChIInChI=1S/C15H11BrClFN2/c16-12-8-11(18)9-13(17)15(12)20-14(6-7-19)10-4-2-1-3-5-10/h1-5,8-9,14,20H,6H2
InChIKeyJJUUETYDMNUWPW-UHFFFAOYSA-N
MW353.62 g/mol
LogP5.31
Rot. Bonds4

About 3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile

3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile (PubChem CID 107611520) has the molecular formula C15H11BrClFN2 and a molecular weight of 353.62 g/mol. Its IUPAC name is 3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile
PubChem CID107611520
Molecular FormulaC15H11BrClFN2
Molecular Weight353.62 g/mol
Exact Mass351.98
IUPAC Name3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile
SMILESN#CCC(Nc1c(Cl)cc(F)cc1Br)c1ccccc1
InChIInChI=1S/C15H11BrClFN2/c16-12-8-11(18)9-13(17)15(12)20-14(6-7-19)10-4-2-1-3-5-10/h1-5,8-9,14,20H,6H2
InChIKeyJJUUETYDMNUWPW-UHFFFAOYSA-N
XLogP5.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.62
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-difluoroanilino)-3-phenylpropanenitrile
CID 62778864
3-(4-bromo-2-chloroanilino)-3-phenylpropanenitrile
CID 62778870
2,6-dichloro-4-fluoro-N-(1-phenylpropyl)aniline
CID 83078056
2-bromo-6-chloro-N-[1-(4-ethylphenyl)propyl]-4-fluoroaniline
CID 107610073
2,6-dichloro-4-fluoro-N-(1-phenylbutyl)aniline
CID 83076818
2-chloro-4,6-difluoro-N-(1-phenylpropyl)aniline
CID 83082045
3-(4-fluoro-2-iodoanilino)-3-phenylpropanenitrile
CID 79769594
4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile
CID 107610420
N-(2-bromo-6-chloro-4-fluorophenyl)-1-cyanomethanesulfonamide
CID 107612174
(2S)-2-amino-N-(2-bromo-6-chloro-4-fluorophenyl)-2-phenylacetamide
CID 107611897
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
3-(4-bromo-3-methoxyanilino)-3-phenylpropanenitrile
CID 82867525

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile?
The IUPAC name of 3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile (CID 107611520) is 3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile is N#CCC(Nc1c(Cl)cc(F)cc1Br)c1ccccc1.
What is the InChIKey of 3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile?
The InChIKey is JJUUETYDMNUWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFN2/c16-12-8-11(18)9-13(17)15(12)20-14(6-7-19)10-4-2-1-3-5-10/h1-5,8-9,14,20H,6H2.
What are the key properties of 3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile?
3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile has a molecular weight of 353.62 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-chloro-4-fluoroanilino)-3-phenylpropanenitrile is sourced from PubChem (CID 107611520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).