3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile

C16H14F2N2 — CID 81347792

IUPAC3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
SMILESC[C@@H](NCc1ccc(C#N)cc1F)c1ccc(F)cc1
InChIInChI=1S/C16H14F2N2/c1-11(13-4-6-15(17)7-5-13)20-10-14-3-2-12(9-19)8-16(14)18/h2-8,11,20H,10H2,1H3/t11-/m1/s1
InChIKeyHCYZQXUEZQUTGL-LLVKDONJSA-N
MW272.30 g/mol
LogP3.69
Rot. Bonds4

About 3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile

3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile (PubChem CID 81347792) has the molecular formula C16H14F2N2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
PubChem CID81347792
Molecular FormulaC16H14F2N2
Molecular Weight272.30 g/mol
Exact Mass272.11
IUPAC Name3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
SMILESC[C@@H](NCc1ccc(C#N)cc1F)c1ccc(F)cc1
InChIInChI=1S/C16H14F2N2/c1-11(13-4-6-15(17)7-5-13)20-10-14-3-2-12(9-19)8-16(14)18/h2-8,11,20H,10H2,1H3/t11-/m1/s1
InChIKeyHCYZQXUEZQUTGL-LLVKDONJSA-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-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
3-fluoro-4-[[[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]amino]methyl]benzonitrile
CID 97231659
3-fluoro-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 81405303
(1S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347202
N-[(2,4-difluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43221166
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
4-fluoro-3-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 81368640
3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
4-[1-[(3,4-difluorophenyl)methylamino]ethyl]benzonitrile
CID 43433850
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile (CID 81347792) is 3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile is C[C@@H](NCc1ccc(C#N)cc1F)c1ccc(F)cc1.
What is the InChIKey of 3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile?
The InChIKey is HCYZQXUEZQUTGL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14F2N2/c1-11(13-4-6-15(17)7-5-13)20-10-14-3-2-12(9-19)8-16(14)18/h2-8,11,20H,10H2,1H3/t11-/m1/s1.
What are the key properties of 3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile?
3-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]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-fluoro-4-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 81347792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).