3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile

C16H14ClFN2 — CID 103578375

IUPAC3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
SMILESC[C@@H](NCc1cccc(C#N)c1F)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClFN2/c1-11(12-4-3-7-15(17)8-12)20-10-14-6-2-5-13(9-19)16(14)18/h2-8,11,20H,10H2,1H3/t11-/m1/s1
InChIKeyHPJKTXNKMOYSKM-LLVKDONJSA-N
MW288.75 g/mol
LogP4.20
Rot. Bonds4

About 3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile

3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile (PubChem CID 103578375) has the molecular formula C16H14ClFN2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
PubChem CID103578375
Molecular FormulaC16H14ClFN2
Molecular Weight288.75 g/mol
Exact Mass288.08
IUPAC Name3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
SMILESC[C@@H](NCc1cccc(C#N)c1F)c1cccc(Cl)c1
InChIInChI=1S/C16H14ClFN2/c1-11(12-4-3-7-15(17)8-12)20-10-14-6-2-5-13(9-19)16(14)18/h2-8,11,20H,10H2,1H3/t11-/m1/s1
InChIKeyHPJKTXNKMOYSKM-LLVKDONJSA-N
XLogP4.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 103993742
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 103912626
(1R)-1-(3-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791968
(1S)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104979988
N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 114841425
1-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43178091
2-fluoro-3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 103912410
(1S)-1-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 29276650
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
(1S)-1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 28649455
2-[[1-(4-chlorophenyl)ethylamino]methyl]benzonitrile
CID 60693747

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile (CID 103578375) is 3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile is C[C@@H](NCc1cccc(C#N)c1F)c1cccc(Cl)c1.
What is the InChIKey of 3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile?
The InChIKey is HPJKTXNKMOYSKM-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14ClFN2/c1-11(12-4-3-7-15(17)8-12)20-10-14-6-2-5-13(9-19)16(14)18/h2-8,11,20H,10H2,1H3/t11-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile?
3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile has a molecular weight of 288.75 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103578375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).