4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile

C10H8ClFN2 — CID 103820111

IUPAC4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NC/C=C/Cl)c(F)c1
InChIInChI=1S/C10H8ClFN2/c11-4-1-5-14-10-3-2-8(7-13)6-9(10)12/h1-4,6,14H,5H2/b4-1+
InChIKeyCWLQXOHTKIDNJZ-DAFODLJHSA-N
MW210.64 g/mol
LogP2.86
Rot. Bonds3

About 4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile

4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile (PubChem CID 103820111) has the molecular formula C10H8ClFN2 and a molecular weight of 210.64 g/mol. Its IUPAC name is 4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile
PubChem CID103820111
Molecular FormulaC10H8ClFN2
Molecular Weight210.64 g/mol
Exact Mass210.04
IUPAC Name4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NC/C=C/Cl)c(F)c1
InChIInChI=1S/C10H8ClFN2/c11-4-1-5-14-10-3-2-8(7-13)6-9(10)12/h1-4,6,14H,5H2/b4-1+
InChIKeyCWLQXOHTKIDNJZ-DAFODLJHSA-N
XLogP2.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.64
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile
CID 107899698
4-[(E)-3-chloroprop-2-enoxy]-3-fluorobenzonitrile
CID 103793506
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
3-fluoro-4-[[(2R)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]amino]benzonitrile
CID 96528604
3-fluoro-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzonitrile
CID 66180391
4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
CID 81333601
4-(2,2-dimethylhydrazinyl)-3-fluorobenzonitrile
CID 83015429
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391
3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 60988142
4-bromo-2-[[(E)-3-chloroprop-2-enyl]amino]benzonitrile
CID 107900474
N-[4-[(4-cyano-2-fluoroanilino)methyl]phenyl]acetamide
CID 78916095
3-fluoro-4-(2-phenylsulfanylethylamino)benzonitrile
CID 54881115

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile (CID 103820111) is 4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile is N#Cc1ccc(NC/C=C/Cl)c(F)c1.
What is the InChIKey of 4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile?
The InChIKey is CWLQXOHTKIDNJZ-DAFODLJHSA-N. The full InChI is InChI=1S/C10H8ClFN2/c11-4-1-5-14-10-3-2-8(7-13)6-9(10)12/h1-4,6,14H,5H2/b4-1+.
What are the key properties of 4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile?
4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile has a molecular weight of 210.64 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile is sourced from PubChem (CID 103820111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).