2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile

C15H11BrF2N2 — CID 107533563

IUPAC2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile
SMILESCCN(c1ccc(F)cc1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H11BrF2N2/c1-2-20(12-6-4-11(17)5-7-12)13-8-3-10(9-19)14(16)15(13)18/h3-8H,2H2,1H3
InChIKeyBQNUAPNRPWYOSV-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.76
Rot. Bonds3

About 2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile

2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile (PubChem CID 107533563) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile
PubChem CID107533563
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile
SMILESCCN(c1ccc(F)cc1)c1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H11BrF2N2/c1-2-20(12-6-4-11(17)5-7-12)13-8-3-10(9-19)14(16)15(13)18/h3-8H,2H2,1H3
InChIKeyBQNUAPNRPWYOSV-UHFFFAOYSA-N
XLogP4.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-fluoro-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 107533918
2-(N-ethyl-4-fluoroanilino)-6-fluorobenzonitrile
CID 79513025
2-(3-bromo-4-cyano-N-ethyl-2-fluoroanilino)-N,N-dimethylacetamide
CID 107533352
2-bromo-3-fluoro-4-[propan-2-yl(prop-2-enyl)amino]benzonitrile
CID 107533919
2-bromo-4-(2-cyano-N-methylanilino)-3-fluorobenzonitrile
CID 107532974
2-bromo-3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzonitrile
CID 107533456
2-bromo-4-[(4-bromophenyl)methyl-methylamino]-3-fluorobenzonitrile
CID 107533315
4-[3-aminopropyl(methyl)amino]-2-bromo-3-fluorobenzonitrile
CID 107537764
2-bromo-3-fluoro-4-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzonitrile
CID 107534032
2-bromo-4-[2-cyanopropyl(methyl)amino]-3-fluorobenzonitrile
CID 107532959
2-(3-bromo-4-cyano-2-fluoro-N-propylanilino)acetic acid
CID 107532805
2-(N-ethyl-4-methylanilino)-4-methylbenzonitrile
CID 63512162

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile (CID 107533563) is 2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile is CCN(c1ccc(F)cc1)c1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile?
The InChIKey is BQNUAPNRPWYOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c1-2-20(12-6-4-11(17)5-7-12)13-8-3-10(9-19)14(16)15(13)18/h3-8H,2H2,1H3.
What are the key properties of 2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile?
2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile has a molecular weight of 337.17 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(N-ethyl-4-fluoroanilino)-3-fluorobenzonitrile is sourced from PubChem (CID 107533563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).