4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile

C16H15FN2 — CID 114481147

IUPAC4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN(C)c1ccccc1F
InChIInChI=1S/C16H15FN2/c1-12-9-13(10-18)7-8-14(12)11-19(2)16-6-4-3-5-15(16)17/h3-9H,11H2,1-2H3
InChIKeyZJVJRTXDGCSXMW-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.64
Rot. Bonds3

About 4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile

4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile (PubChem CID 114481147) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile
PubChem CID114481147
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN(C)c1ccccc1F
InChIInChI=1S/C16H15FN2/c1-12-9-13(10-18)7-8-14(12)11-19(2)16-6-4-3-5-15(16)17/h3-9H,11H2,1-2H3
InChIKeyZJVJRTXDGCSXMW-UHFFFAOYSA-N
XLogP3.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile
CID 61036267
3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 47078108
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
4-[(4-methoxy-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481139
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
3-methyl-4-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 114481231
3-fluoro-4-[(2-fluoro-N-methylanilino)methyl]aniline
CID 64768467
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033
3-methyl-4-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzonitrile
CID 114480999
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
4-[furan-2-ylmethyl(methyl)amino]-3-methylbenzonitrile
CID 54934467
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzonitrile
CID 102665445

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile (CID 114481147) is 4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN(C)c1ccccc1F.
What is the InChIKey of 4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile?
The InChIKey is ZJVJRTXDGCSXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-12-9-13(10-18)7-8-14(12)11-19(2)16-6-4-3-5-15(16)17/h3-9H,11H2,1-2H3.
What are the key properties of 4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile?
4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114481147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).