2-(4-amino-3,5-difluorophenyl)benzonitrile

C13H8F2N2 — CID 146569239

IUPAC2-(4-amino-3,5-difluorophenyl)benzonitrile
SMILESN#Cc1ccccc1-c1cc(F)c(N)c(F)c1
InChIInChI=1S/C13H8F2N2/c14-11-5-9(6-12(15)13(11)17)10-4-2-1-3-8(10)7-16/h1-6H,17H2
InChIKeyMXDRTTHLIJHHGP-UHFFFAOYSA-N
MW230.22 g/mol
LogP3.09
Rot. Bonds1

About 2-(4-amino-3,5-difluorophenyl)benzonitrile

2-(4-amino-3,5-difluorophenyl)benzonitrile (PubChem CID 146569239) has the molecular formula C13H8F2N2 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(4-amino-3,5-difluorophenyl)benzonitrile.

Molecular Properties

Compound Name2-(4-amino-3,5-difluorophenyl)benzonitrile
PubChem CID146569239
Molecular FormulaC13H8F2N2
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-(4-amino-3,5-difluorophenyl)benzonitrile
SMILESN#Cc1ccccc1-c1cc(F)c(N)c(F)c1
InChIInChI=1S/C13H8F2N2/c14-11-5-9(6-12(15)13(11)17)10-4-2-1-3-8(10)7-16/h1-6H,17H2
InChIKeyMXDRTTHLIJHHGP-UHFFFAOYSA-N
XLogP3.09
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-4-(2-fluorophenyl)aniline
CID 46314357
2-(2,6-diamino-4-pyridinyl)benzonitrile
CID 22629705
2-amino-4-(2-fluorophenyl)benzonitrile
CID 46314173
2-(4-chlorophenyl)benzonitrile;hydrochloride
CID 175053913
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
2-phenylbenzonitrile;urea
CID 162064762
2-(2-aminoquinazolin-7-yl)benzonitrile
CID 166358266
2-(2-amino-3,5-difluoro-N-methylanilino)benzonitrile
CID 115507173
3-fluoronaphthalene-2-carbonitrile
CID 53485645
2-[3,5-bis[5-(6-phenylpyridazin-3-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 170215173
4-amino-2-fluoro-5-(2-methylphenyl)benzonitrile
CID 168654710
2-(2-fluoro-4-propan-2-ylphenyl)benzonitrile
CID 58431362

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-difluorophenyl)benzonitrile?
The IUPAC name of 2-(4-amino-3,5-difluorophenyl)benzonitrile (CID 146569239) is 2-(4-amino-3,5-difluorophenyl)benzonitrile.
What is the SMILES notation for 2-(4-amino-3,5-difluorophenyl)benzonitrile?
The canonical SMILES for 2-(4-amino-3,5-difluorophenyl)benzonitrile is N#Cc1ccccc1-c1cc(F)c(N)c(F)c1.
What is the InChIKey of 2-(4-amino-3,5-difluorophenyl)benzonitrile?
The InChIKey is MXDRTTHLIJHHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2/c14-11-5-9(6-12(15)13(11)17)10-4-2-1-3-8(10)7-16/h1-6H,17H2.
What are the key properties of 2-(4-amino-3,5-difluorophenyl)benzonitrile?
2-(4-amino-3,5-difluorophenyl)benzonitrile has a molecular weight of 230.22 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,5-difluorophenyl)benzonitrile is sourced from PubChem (CID 146569239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).