2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile

C15H11BrClFN2 — CID 107533400

IUPAC2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile
SMILESCC(Nc1ccc(C#N)c(Br)c1F)c1ccc(Cl)cc1
InChIInChI=1S/C15H11BrClFN2/c1-9(10-2-5-12(17)6-3-10)20-13-7-4-11(8-19)14(16)15(13)18/h2-7,9,20H,1H3
InChIKeyQPKYUOFFYCUSTD-UHFFFAOYSA-N
MW353.62 g/mol
LogP5.29
Rot. Bonds3

About 2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile

2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile (PubChem CID 107533400) has the molecular formula C15H11BrClFN2 and a molecular weight of 353.62 g/mol. Its IUPAC name is 2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile
PubChem CID107533400
Molecular FormulaC15H11BrClFN2
Molecular Weight353.62 g/mol
Exact Mass351.98
IUPAC Name2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile
SMILESCC(Nc1ccc(C#N)c(Br)c1F)c1ccc(Cl)cc1
InChIInChI=1S/C15H11BrClFN2/c1-9(10-2-5-12(17)6-3-10)20-13-7-4-11(8-19)14(16)15(13)18/h2-7,9,20H,1H3
InChIKeyQPKYUOFFYCUSTD-UHFFFAOYSA-N
XLogP5.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-(4-chlorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318191
4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43681452
5-chloro-2-[1-(4-methylphenyl)ethylamino]benzonitrile
CID 55209456
3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
CID 107532933
2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
CID 107533575
2-[1-(4-aminophenyl)ethylamino]-4-chlorobenzonitrile
CID 63081768
2-bromo-3-fluoro-4-(1-phenylpropylamino)benzonitrile
CID 107533581
4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537696
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile
CID 107635251
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
5-chloro-N-[1-(4-chlorophenyl)ethyl]-2-fluoroaniline
CID 43381921
2-bromo-4-[(4-chlorophenyl)methylsulfanyl]-3-fluorobenzonitrile
CID 107536945

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile (CID 107533400) is 2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile is CC(Nc1ccc(C#N)c(Br)c1F)c1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile?
The InChIKey is QPKYUOFFYCUSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFN2/c1-9(10-2-5-12(17)6-3-10)20-13-7-4-11(8-19)14(16)15(13)18/h2-7,9,20H,1H3.
What are the key properties of 2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile?
2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile has a molecular weight of 353.62 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 107533400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).