3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile

C16H14F2N2 — CID 43433776

IUPAC3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1cccc(C#N)c1)c1cc(F)ccc1F
InChIInChI=1S/C16H14F2N2/c1-11(15-8-14(17)5-6-16(15)18)20-10-13-4-2-3-12(7-13)9-19/h2-8,11,20H,10H2,1H3
InChIKeyYAVUVEVTVHEVMG-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.69
Rot. Bonds4

About 3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile

3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile (PubChem CID 43433776) has the molecular formula C16H14F2N2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile
PubChem CID43433776
Molecular FormulaC16H14F2N2
Molecular Weight272.30 g/mol
Exact Mass272.11
IUPAC Name3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1cccc(C#N)c1)c1cc(F)ccc1F
InChIInChI=1S/C16H14F2N2/c1-11(15-8-14(17)5-6-16(15)18)20-10-13-4-2-3-12(7-13)9-19/h2-8,11,20H,10H2,1H3
InChIKeyYAVUVEVTVHEVMG-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

3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
3-[[1-(2,6-difluorophenyl)ethylamino]methyl]benzonitrile
CID 60919228
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
CID 43181376
3-[[1-(2-fluoro-4-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 60918789
1-(2,5-difluorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]ethanamine
CID 61004386
4-[1-[(3-fluorophenyl)methylamino]ethyl]benzonitrile
CID 43123252
3-[[1-(2,6-difluorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 60942834
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098
3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile
CID 119111294
3-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 28683484
3-[[1-(furan-2-yl)ethylamino]methyl]benzonitrile
CID 43401833
3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile
CID 42955451

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile (CID 43433776) is 3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile is CC(NCc1cccc(C#N)c1)c1cc(F)ccc1F.
What is the InChIKey of 3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile?
The InChIKey is YAVUVEVTVHEVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2/c1-11(15-8-14(17)5-6-16(15)18)20-10-13-4-2-3-12(7-13)9-19/h2-8,11,20H,10H2,1H3.
What are the key properties of 3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile?
3-[[1-(2,5-difluorophenyl)ethylamino]methyl]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 3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 43433776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).