2,3-difluoro-4-(2-phenylethylamino)benzonitrile

C15H12F2N2 — CID 107933230

IUPAC2,3-difluoro-4-(2-phenylethylamino)benzonitrile
SMILESN#Cc1ccc(NCCc2ccccc2)c(F)c1F
InChIInChI=1S/C15H12F2N2/c16-14-12(10-18)6-7-13(15(14)17)19-9-8-11-4-2-1-3-5-11/h1-7,19H,8-9H2
InChIKeyXYYRMHMLNHSXSR-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.49
Rot. Bonds4

About 2,3-difluoro-4-(2-phenylethylamino)benzonitrile

2,3-difluoro-4-(2-phenylethylamino)benzonitrile (PubChem CID 107933230) has the molecular formula C15H12F2N2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-phenylethylamino)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(2-phenylethylamino)benzonitrile
PubChem CID107933230
Molecular FormulaC15H12F2N2
Molecular Weight258.27 g/mol
Exact Mass258.10
IUPAC Name2,3-difluoro-4-(2-phenylethylamino)benzonitrile
SMILESN#Cc1ccc(NCCc2ccccc2)c(F)c1F
InChIInChI=1S/C15H12F2N2/c16-14-12(10-18)6-7-13(15(14)17)19-9-8-11-4-2-1-3-5-11/h1-7,19H,8-9H2
InChIKeyXYYRMHMLNHSXSR-UHFFFAOYSA-N
XLogP3.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(3,5-difluorophenyl)ethylamino]-2,3-difluorobenzonitrile
CID 107933737
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
4-[2-(5-chlorothiophen-2-yl)ethylamino]-2,3-difluorobenzonitrile
CID 106034926
2,3-difluoro-4-(6-hydroxyhexylamino)benzonitrile
CID 107934321
2-methyl-4-(2-phenylethylamino)benzonitrile
CID 81273543
2,3-difluoro-4-(prop-2-ynylamino)benzonitrile
CID 107933287
2-(4-cyano-2,3-difluoroanilino)-N-methylethanesulfonamide
CID 114175359
2-(4-cyano-2,3-difluoroanilino)ethylurea
CID 107934087
2-(3-phenylpropylamino)benzonitrile
CID 28580856
4-[(4-chlorophenyl)methylamino]-2,3-difluorobenzonitrile
CID 107933302
2-chloro-5-(2-phenylethylamino)benzonitrile
CID 43425627
3-amino-4-(2-phenylethylamino)benzonitrile
CID 43518024

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(2-phenylethylamino)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(2-phenylethylamino)benzonitrile (CID 107933230) is 2,3-difluoro-4-(2-phenylethylamino)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(2-phenylethylamino)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(2-phenylethylamino)benzonitrile is N#Cc1ccc(NCCc2ccccc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(2-phenylethylamino)benzonitrile?
The InChIKey is XYYRMHMLNHSXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2/c16-14-12(10-18)6-7-13(15(14)17)19-9-8-11-4-2-1-3-5-11/h1-7,19H,8-9H2.
What are the key properties of 2,3-difluoro-4-(2-phenylethylamino)benzonitrile?
2,3-difluoro-4-(2-phenylethylamino)benzonitrile has a molecular weight of 258.27 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-phenylethylamino)benzonitrile is sourced from PubChem (CID 107933230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).