3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile

C17H17FN2 — CID 61036267

IUPAC3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile
SMILESCc1cc(C)cc(N(C)Cc2ccc(C#N)cc2F)c1
InChIInChI=1S/C17H17FN2/c1-12-6-13(2)8-16(7-12)20(3)11-15-5-4-14(10-19)9-17(15)18/h4-9H,11H2,1-3H3
InChIKeySBAWECDORSUFBL-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.95
Rot. Bonds3

About 3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile

3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile (PubChem CID 61036267) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile
PubChem CID61036267
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile
SMILESCc1cc(C)cc(N(C)Cc2ccc(C#N)cc2F)c1
InChIInChI=1S/C17H17FN2/c1-12-6-13(2)8-16(7-12)20(3)11-15-5-4-14(10-19)9-17(15)18/h4-9H,11H2,1-3H3
InChIKeySBAWECDORSUFBL-UHFFFAOYSA-N
XLogP3.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876735
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481147
3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 47078108
4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
3-[(2-fluoro-4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 102876736
4-[(2,5-difluorophenyl)methyl-methylamino]benzonitrile
CID 62981738
4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 60703914
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 43458571
3,5-difluoro-4-(N,3,5-trimethylanilino)benzonitrile
CID 81283403

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile (CID 61036267) is 3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile is Cc1cc(C)cc(N(C)Cc2ccc(C#N)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile?
The InChIKey is SBAWECDORSUFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2/c1-12-6-13(2)8-16(7-12)20(3)11-15-5-4-14(10-19)9-17(15)18/h4-9H,11H2,1-3H3.
What are the key properties of 3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile?
3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile has a molecular weight of 268.34 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(N,3,5-trimethylanilino)methyl]benzonitrile is sourced from PubChem (CID 61036267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).