3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile

C15H12ClFN2 — CID 63509825

IUPAC3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile
SMILESCCN(c1ccccc1F)c1ccc(C#N)cc1Cl
InChIInChI=1S/C15H12ClFN2/c1-2-19(15-6-4-3-5-13(15)17)14-8-7-11(10-18)9-12(14)16/h3-9H,2H2,1H3
InChIKeyUDAXNXPHNUBMMU-UHFFFAOYSA-N
MW274.73 g/mol
LogP4.51
Rot. Bonds3

About 3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile

3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile (PubChem CID 63509825) has the molecular formula C15H12ClFN2 and a molecular weight of 274.73 g/mol. Its IUPAC name is 3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile
PubChem CID63509825
Molecular FormulaC15H12ClFN2
Molecular Weight274.73 g/mol
Exact Mass274.07
IUPAC Name3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile
SMILESCCN(c1ccccc1F)c1ccc(C#N)cc1Cl
InChIInChI=1S/C15H12ClFN2/c1-2-19(15-6-4-3-5-13(15)17)14-8-7-11(10-18)9-12(14)16/h3-9H,2H2,1H3
InChIKeyUDAXNXPHNUBMMU-UHFFFAOYSA-N
XLogP4.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 63510151
2-chloro-4-(chloromethyl)-N-ethyl-N-(2-fluorophenyl)aniline
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4-[(1S)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-fluorophenyl)aniline
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2-chloro-4-cyano-N-(2-fluorophenyl)-N-methylbenzenesulfonamide
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3-chloro-1-N-ethyl-1-N-(2-fluorophenyl)benzene-1,2-diamine
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4-(N-ethyl-4-methylanilino)-3-fluorobenzonitrile
CID 63511993
3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 55220672
4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481147
2-(2-chloro-4-cyano-N-ethylanilino)acetamide
CID 103102412
3-chloro-4-[propan-2-yl(propyl)amino]benzonitrile
CID 63087879
4-[3-aminopropyl(methyl)amino]-3-chlorobenzonitrile
CID 115319353
N-(2-chloro-4-cyanophenyl)-N-methylpropanamide
CID 44597129

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile?
The IUPAC name of 3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile (CID 63509825) is 3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile?
The canonical SMILES for 3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile is CCN(c1ccccc1F)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile?
The InChIKey is UDAXNXPHNUBMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2/c1-2-19(15-6-4-3-5-13(15)17)14-8-7-11(10-18)9-12(14)16/h3-9H,2H2,1H3.
What are the key properties of 3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile?
3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile has a molecular weight of 274.73 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(N-ethyl-2-fluoroanilino)benzonitrile is sourced from PubChem (CID 63509825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).