2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile

C15H13FN2O — CID 115367213

IUPAC2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C15H13FN2O/c1-19-14-4-2-3-11(7-14)10-18-13-6-5-12(9-17)15(16)8-13/h2-8,18H,10H2,1H3
InChIKeyZNLRYBYFQAUNTQ-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.32
Rot. Bonds4

About 2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile

2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile (PubChem CID 115367213) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile
PubChem CID115367213
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C15H13FN2O/c1-19-14-4-2-3-11(7-14)10-18-13-6-5-12(9-17)15(16)8-13/h2-8,18H,10H2,1H3
InChIKeyZNLRYBYFQAUNTQ-UHFFFAOYSA-N
XLogP3.32
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316098
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
4-chloro-N-[(3-methoxyphenyl)methyl]aniline
CID 4681221
3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380602
4-[(2-chloro-6-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 103292573
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337
4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107789219
4-[(4-bromophenyl)methylamino]-2-fluorobenzonitrile
CID 115367079
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile
CID 133297366
2-hydroxy-4-[(3-phenoxyphenyl)methylamino]benzonitrile
CID 58685862
4-(difluoromethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 28623734

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile (CID 115367213) is 2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile is COc1cccc(CNc2ccc(C#N)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is ZNLRYBYFQAUNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-19-14-4-2-3-11(7-14)10-18-13-6-5-12(9-17)15(16)8-13/h2-8,18H,10H2,1H3.
What are the key properties of 2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile?
2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 256.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 115367213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).