4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile

C14H17FN2 — CID 62860429

IUPAC4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
SMILESCN(Cc1ccc(C#N)cc1F)CC1CCC1
InChIInChI=1S/C14H17FN2/c1-17(9-11-3-2-4-11)10-13-6-5-12(8-16)7-14(13)15/h5-7,11H,2-4,9-10H2,1H3
InChIKeyYBBQGPGQELJSCQ-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.93
Rot. Bonds4

About 4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile

4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 62860429) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
PubChem CID62860429
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
SMILESCN(Cc1ccc(C#N)cc1F)CC1CCC1
InChIInChI=1S/C14H17FN2/c1-17(9-11-3-2-4-11)10-13-6-5-12(8-16)7-14(13)15/h5-7,11H,2-4,9-10H2,1H3
InChIKeyYBBQGPGQELJSCQ-UHFFFAOYSA-N
XLogP2.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43409299
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79314064
4-fluoro-3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716463
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 54948852
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
CID 63956998
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 63684150
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-1-cyclohexyl-N-methylmethanamine
CID 61445030
4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 60703914
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 43458571

Frequently Asked Questions

What is the IUPAC name of 4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile (CID 62860429) is 4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile is CN(Cc1ccc(C#N)cc1F)CC1CCC1.
What is the InChIKey of 4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is YBBQGPGQELJSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-17(9-11-3-2-4-11)10-13-6-5-12(8-16)7-14(13)15/h5-7,11H,2-4,9-10H2,1H3.
What are the key properties of 4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile?
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 62860429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).