2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile

C17H17FN2 — CID 103912076

IUPAC2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile
SMILESCc1cccc(CN(C)Cc2cccc(C#N)c2F)c1
InChIInChI=1S/C17H17FN2/c1-13-5-3-6-14(9-13)11-20(2)12-16-8-4-7-15(10-19)17(16)18/h3-9H,11-12H2,1-2H3
InChIKeyNBGXWNFZACGOCN-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.64
Rot. Bonds4

About 2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile

2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile (PubChem CID 103912076) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile
PubChem CID103912076
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile
SMILESCc1cccc(CN(C)Cc2cccc(C#N)c2F)c1
InChIInChI=1S/C17H17FN2/c1-13-5-3-6-14(9-13)11-20(2)12-16-8-4-7-15(10-19)17(16)18/h3-9H,11-12H2,1-2H3
InChIKeyNBGXWNFZACGOCN-UHFFFAOYSA-N
XLogP3.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile
CID 107114931
2-[[methyl-[(3-methylphenyl)methyl]amino]methyl]aniline
CID 43383822
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 60646313
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
2-[(3-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 107118765
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
CID 107114943
4-[(3-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 107118788
[3-fluoro-4-[[methyl-[(3-methylphenyl)methyl]amino]methyl]phenyl]methanamine
CID 61414070
3-[[cyclopentyl(methyl)amino]methyl]-2-fluorobenzonitrile
CID 103912018
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 51110440
4-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788061
5-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 65344353

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile (CID 103912076) is 2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile is Cc1cccc(CN(C)Cc2cccc(C#N)c2F)c1.
What is the InChIKey of 2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile?
The InChIKey is NBGXWNFZACGOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2/c1-13-5-3-6-14(9-13)11-20(2)12-16-8-4-7-15(10-19)17(16)18/h3-9H,11-12H2,1-2H3.
What are the key properties of 2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile?
2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile has a molecular weight of 268.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 103912076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).