4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile

C16H12FN3 — CID 43656974

IUPAC4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile
SMILESN#CCCN(c1ccccc1)c1ccc(C#N)cc1F
InChIInChI=1S/C16H12FN3/c17-15-11-13(12-19)7-8-16(15)20(10-4-9-18)14-5-2-1-3-6-14/h1-3,5-8,11H,4,10H2
InChIKeyUSLJCEAUNOZZOK-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.75
Rot. Bonds4

About 4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile

4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile (PubChem CID 43656974) has the molecular formula C16H12FN3 and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile
PubChem CID43656974
Molecular FormulaC16H12FN3
Molecular Weight265.29 g/mol
Exact Mass265.10
IUPAC Name4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile
SMILESN#CCCN(c1ccccc1)c1ccc(C#N)cc1F
InChIInChI=1S/C16H12FN3/c17-15-11-13(12-19)7-8-16(15)20(10-4-9-18)14-5-2-1-3-6-14/h1-3,5-8,11H,4,10H2
InChIKeyUSLJCEAUNOZZOK-UHFFFAOYSA-N
XLogP3.75
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile
CID 107933298
4-(N-ethyl-4-methylanilino)-3-fluorobenzonitrile
CID 63511993
3-(N-[5-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 114846328
3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile
CID 104606070
3-chloro-4-[N-(2-cyanoethyl)anilino]benzoic acid
CID 81146902
3-(N-[3-chloro-2-(chloromethyl)phenyl]anilino)propanenitrile
CID 28946406
3-(N-(5-amino-2-methylphenyl)anilino)propanenitrile
CID 62589022
3-(N-[2-(1-aminopropyl)phenyl]anilino)propanenitrile
CID 115994820
3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile
CID 62910033
3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile
CID 28946405
3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
CID 24710281
3-fluoro-4-[2-hydroxyethyl(prop-2-enyl)amino]benzonitrile
CID 115744735

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile?
The IUPAC name of 4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile (CID 43656974) is 4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile is N#CCCN(c1ccccc1)c1ccc(C#N)cc1F.
What is the InChIKey of 4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile?
The InChIKey is USLJCEAUNOZZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3/c17-15-11-13(12-19)7-8-16(15)20(10-4-9-18)14-5-2-1-3-6-14/h1-3,5-8,11H,4,10H2.
What are the key properties of 4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile?
4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile has a molecular weight of 265.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile is sourced from PubChem (CID 43656974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).