2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile

C14H12FN3 — CID 63674317

IUPAC2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NCc1cccc(N)c1
InChIInChI=1S/C14H12FN3/c15-12-4-5-14(11(7-12)8-16)18-9-10-2-1-3-13(17)6-10/h1-7,18H,9,17H2
InChIKeyOXNZAHCOJHEKGX-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.89
Rot. Bonds3

About 2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile

2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile (PubChem CID 63674317) has the molecular formula C14H12FN3 and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile
PubChem CID63674317
Molecular FormulaC14H12FN3
Molecular Weight241.27 g/mol
Exact Mass241.10
IUPAC Name2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NCc1cccc(N)c1
InChIInChI=1S/C14H12FN3/c15-12-4-5-14(11(7-12)8-16)18-9-10-2-1-3-13(17)6-10/h1-7,18H,9,17H2
InChIKeyOXNZAHCOJHEKGX-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
CID 82014691
2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile
CID 63674991
3-cyano-4-[(3-fluorophenyl)methylamino]benzenesulfonamide
CID 133310631
2-[(4-chloro-3-fluorophenyl)methylamino]-5-fluorobenzonitrile
CID 82012960
5-fluoro-2-[(3-fluoro-4-hydroxyphenyl)methylamino]benzonitrile
CID 103703300
2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
CID 63083140
N-[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113341062
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-5-fluorobenzonitrile
CID 79034163
[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide
CID 75374034
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile (CID 63674317) is 2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1NCc1cccc(N)c1.
What is the InChIKey of 2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile?
The InChIKey is OXNZAHCOJHEKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3/c15-12-4-5-14(11(7-12)8-16)18-9-10-2-1-3-13(17)6-10/h1-7,18H,9,17H2.
What are the key properties of 2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile?
2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile has a molecular weight of 241.27 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 63674317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).