3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile

C14H12FN3 — CID 82292940

IUPAC3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile
SMILESN#Cc1cccc(Nc2ccc(CN)cc2F)c1
InChIInChI=1S/C14H12FN3/c15-13-7-11(9-17)4-5-14(13)18-12-3-1-2-10(6-12)8-16/h1-7,18H,9,17H2
InChIKeyQZHHZDFXSXHMMW-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.90
Rot. Bonds3

About 3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile

3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile (PubChem CID 82292940) has the molecular formula C14H12FN3 and a molecular weight of 241.27 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile
PubChem CID82292940
Molecular FormulaC14H12FN3
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile
SMILESN#Cc1cccc(Nc2ccc(CN)cc2F)c1
InChIInChI=1S/C14H12FN3/c15-13-7-11(9-17)4-5-14(13)18-12-3-1-2-10(6-12)8-16/h1-7,18H,9,17H2
InChIKeyQZHHZDFXSXHMMW-UHFFFAOYSA-N
XLogP2.90
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(aminomethyl)anilino]benzonitrile
CID 117027344
3-fluoro-4-(3-fluoroanilino)benzonitrile
CID 43657175
3-fluoro-4-(3-iodoanilino)benzonitrile
CID 43657311
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
3-(5-chloro-2-fluoroanilino)benzonitrile
CID 102815357
3-(4-fluoro-2-iodoanilino)benzonitrile
CID 102816826
3-(2-amino-5-fluoroanilino)benzonitrile
CID 55067681
2-amino-6-(3-cyanoanilino)-3-fluorobenzoic acid
CID 83215886
4-(2-aminoethyl)-2-fluoro-N-phenylaniline
CID 82288843
3-(2,3,5,6-tetrafluoroanilino)benzonitrile
CID 107644811
5-chloro-2-(3-cyanoanilino)benzonitrile
CID 55078376
3-(4-aminobutylamino)benzonitrile
CID 94253346

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile?
The IUPAC name of 3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile (CID 82292940) is 3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile.
What is the SMILES notation for 3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile?
The canonical SMILES for 3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile is N#Cc1cccc(Nc2ccc(CN)cc2F)c1.
What is the InChIKey of 3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile?
The InChIKey is QZHHZDFXSXHMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3/c15-13-7-11(9-17)4-5-14(13)18-12-3-1-2-10(6-12)8-16/h1-7,18H,9,17H2.
What are the key properties of 3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile?
3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile has a molecular weight of 241.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-fluoroanilino]benzonitrile is sourced from PubChem (CID 82292940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).