2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile

C10H8ClFN2 — CID 107899698

IUPAC2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NC/C=C/Cl
InChIInChI=1S/C10H8ClFN2/c11-5-2-6-14-10-4-1-3-9(12)8(10)7-13/h1-5,14H,6H2/b5-2+
InChIKeyNIXQCWOXYBDIMN-GORDUTHDSA-N
MW210.64 g/mol
LogP2.86
Rot. Bonds3

About 2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile

2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile (PubChem CID 107899698) has the molecular formula C10H8ClFN2 and a molecular weight of 210.64 g/mol. Its IUPAC name is 2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile
PubChem CID107899698
Molecular FormulaC10H8ClFN2
Molecular Weight210.64 g/mol
Exact Mass210.04
IUPAC Name2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NC/C=C/Cl
InChIInChI=1S/C10H8ClFN2/c11-5-2-6-14-10-4-1-3-9(12)8(10)7-13/h1-5,14H,6H2/b5-2+
InChIKeyNIXQCWOXYBDIMN-GORDUTHDSA-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-[[(Z)-3-chloro-2-methylprop-2-enyl]amino]-6-fluorobenzonitrile
CID 106437488
4-[[(E)-3-chloroprop-2-enyl]amino]-3-fluorobenzonitrile
CID 103820111
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
2-[(2-chloro-6-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580270
2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
CID 78911018
2-[(2,5-dichlorophenyl)methylamino]-6-fluorobenzonitrile
CID 65316370
2-fluoro-6-(1,2-oxazol-3-ylmethylamino)benzonitrile
CID 79492719
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
2-fluoro-6-(5-hydroxypentylamino)benzonitrile
CID 62227529
2-fluoro-6-(1,2-oxazol-4-ylmethylamino)benzonitrile
CID 60871325
2-fluoro-6-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 32809400

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile (CID 107899698) is 2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1NC/C=C/Cl.
What is the InChIKey of 2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile?
The InChIKey is NIXQCWOXYBDIMN-GORDUTHDSA-N. The full InChI is InChI=1S/C10H8ClFN2/c11-5-2-6-14-10-4-1-3-9(12)8(10)7-13/h1-5,14H,6H2/b5-2+.
What are the key properties of 2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile?
2-[[(E)-3-chloroprop-2-enyl]amino]-6-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 2-[[(E)-3-chloroprop-2-enyl]amino]-6-fluorobenzonitrile is sourced from PubChem (CID 107899698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).