4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile

C16H14F2N2 — CID 43433850

IUPAC4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
SMILESCC(NCc1ccc(F)c(F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C16H14F2N2/c1-11(14-5-2-12(9-19)3-6-14)20-10-13-4-7-15(17)16(18)8-13/h2-8,11,20H,10H2,1H3
InChIKeyLMVWYCWXIUBLDI-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.69
Rot. Bonds4

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

4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile (PubChem CID 43433850) has the molecular formula C16H14F2N2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
PubChem CID43433850
Molecular FormulaC16H14F2N2
Molecular Weight272.30 g/mol
Exact Mass272.11
IUPAC Name4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
SMILESCC(NCc1ccc(F)c(F)c1)c1ccc(C#N)cc1
InChIInChI=1S/C16H14F2N2/c1-11(14-5-2-12(9-19)3-6-14)20-10-13-4-7-15(17)16(18)8-13/h2-8,11,20H,10H2,1H3
InChIKeyLMVWYCWXIUBLDI-UHFFFAOYSA-N
XLogP3.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile
CID 43123252
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371436
2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107880338
5-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzene-1,3-diol
CID 107706359
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 106835037
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-[1-(1H-indol-5-ylmethylamino)ethyl]benzonitrile
CID 102909627
1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62121099
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82878666
4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile
CID 119114921
4-[1-(pyrimidin-5-ylmethylamino)ethyl]benzonitrile
CID 62758592

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile (CID 43433850) is 4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile is CC(NCc1ccc(F)c(F)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile?
The InChIKey is LMVWYCWXIUBLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2/c1-11(14-5-2-12(9-19)3-6-14)20-10-13-4-7-15(17)16(18)8-13/h2-8,11,20H,10H2,1H3.
What are the key properties of 4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile?
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile has a molecular weight of 272.30 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile is sourced from PubChem (CID 43433850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).