3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile

C12H15FN2 — CID 43271253

IUPAC3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
SMILESCCCN(C)Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H15FN2/c1-3-6-15(2)9-11-5-4-10(8-14)7-12(11)13/h4-5,7H,3,6,9H2,1-2H3
InChIKeyFRBKUUDVFNVXQS-UHFFFAOYSA-N
MW206.26 g/mol
LogP2.54
Rot. Bonds4

About 3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile

3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile (PubChem CID 43271253) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
PubChem CID43271253
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
SMILESCCCN(C)Cc1ccc(C#N)cc1F
InChIInChI=1S/C12H15FN2/c1-3-6-15(2)9-11-5-4-10(8-14)7-12(11)13/h4-5,7H,3,6,9H2,1-2H3
InChIKeyFRBKUUDVFNVXQS-UHFFFAOYSA-N
XLogP2.54
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 60703914
4-[3-fluoro-4-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969597
3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 63265350
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 43458571
3-fluoro-4-[[methyl(propyl)amino]methyl]aniline
CID 64768064
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 32690208
3-[(4-cyano-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722515
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N-methylpropan-1-amine
CID 43270934
4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
CID 47038993

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile (CID 43271253) is 3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile is CCCN(C)Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile?
The InChIKey is FRBKUUDVFNVXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2/c1-3-6-15(2)9-11-5-4-10(8-14)7-12(11)13/h4-5,7H,3,6,9H2,1-2H3.
What are the key properties of 3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile?
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile has a molecular weight of 206.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile is sourced from PubChem (CID 43271253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).