4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile

C16H15FN2 — CID 43123252

IUPAC4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile
SMILESCC(NCc1cccc(F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C16H15FN2/c1-12(15-7-5-13(10-18)6-8-15)19-11-14-3-2-4-16(17)9-14/h2-9,12,19H,11H2,1H3
InChIKeyMCPMGTGHHCQBEY-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.55
Rot. Bonds4

About 4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile

4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile (PubChem CID 43123252) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile
PubChem CID43123252
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile
SMILESCC(NCc1cccc(F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C16H15FN2/c1-12(15-7-5-13(10-18)6-8-15)19-11-14-3-2-4-16(17)9-14/h2-9,12,19H,11H2,1H3
InChIKeyMCPMGTGHHCQBEY-UHFFFAOYSA-N
XLogP3.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
(1R)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 28645160
3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile
CID 42955451
4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81365102
3-[[1-(4-propylphenyl)ethylamino]methyl]benzonitrile
CID 60918212
3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile
CID 43433776
1-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43181407
(1R)-1-(4-fluorophenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 28622798
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
3-[[1-(2,6-difluorophenyl)ethylamino]methyl]benzonitrile
CID 60919228
4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81364333
1-(2,6-difluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43123250

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile (CID 43123252) is 4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile is CC(NCc1cccc(F)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile?
The InChIKey is MCPMGTGHHCQBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-12(15-7-5-13(10-18)6-8-15)19-11-14-3-2-4-16(17)9-14/h2-9,12,19H,11H2,1H3.
What are the key properties of 4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile?
4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 43123252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).