3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile

C16H21FN2 — CID 81384437

IUPAC3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
SMILESC[C@@H](NCc1cc(C#N)ccc1F)C1CCCCC1
InChIInChI=1S/C16H21FN2/c1-12(14-5-3-2-4-6-14)19-11-15-9-13(10-18)7-8-16(15)17/h7-9,12,14,19H,2-6,11H2,1H3/t12-/m1/s1
InChIKeyLPXIZDMIVJNPKG-GFCCVEGCSA-N
MW260.36 g/mol
LogP3.76
Rot. Bonds4

About 3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile

3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile (PubChem CID 81384437) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
PubChem CID81384437
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
SMILESC[C@@H](NCc1cc(C#N)ccc1F)C1CCCCC1
InChIInChI=1S/C16H21FN2/c1-12(14-5-3-2-4-6-14)19-11-15-9-13(10-18)7-8-16(15)17/h7-9,12,14,19H,2-6,11H2,1H3/t12-/m1/s1
InChIKeyLPXIZDMIVJNPKG-GFCCVEGCSA-N
XLogP3.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 63794443
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904611
(1R)-1-cyclopentyl-N-[(2-fluorophenyl)methyl]ethanamine
CID 81394013
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
(1S)-1-cycloheptyl-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 81390721
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
(1S)-1-cyclohexyl-N-[(2,5-dichlorophenyl)methyl]ethanamine
CID 81384496

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile (CID 81384437) is 3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile is C[C@@H](NCc1cc(C#N)ccc1F)C1CCCCC1.
What is the InChIKey of 3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile?
The InChIKey is LPXIZDMIVJNPKG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21FN2/c1-12(14-5-3-2-4-6-14)19-11-15-9-13(10-18)7-8-16(15)17/h7-9,12,14,19H,2-6,11H2,1H3/t12-/m1/s1.
What are the key properties of 3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile?
3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile has a molecular weight of 260.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 81384437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).