2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile

C17H23FN2 — CID 107904611

IUPAC2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile
SMILESC[C@@H](NCc1cc(F)ccc1C#N)C1CCCCCC1
InChIInChI=1S/C17H23FN2/c1-13(14-6-4-2-3-5-7-14)20-12-16-10-17(18)9-8-15(16)11-19/h8-10,13-14,20H,2-7,12H2,1H3/t13-/m1/s1
InChIKeyIMYQWEHYQNIXFB-CYBMUJFWSA-N
MW274.38 g/mol
LogP4.15
Rot. Bonds4

About 2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile

2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile (PubChem CID 107904611) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile
PubChem CID107904611
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile
SMILESC[C@@H](NCc1cc(F)ccc1C#N)C1CCCCCC1
InChIInChI=1S/C17H23FN2/c1-13(14-6-4-2-3-5-7-14)20-12-16-10-17(18)9-8-15(16)11-19/h8-10,13-14,20H,2-7,12H2,1H3/t13-/m1/s1
InChIKeyIMYQWEHYQNIXFB-CYBMUJFWSA-N
XLogP4.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 63794443
2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 107904345
2-[(cycloheptylamino)methyl]-4-fluorobenzonitrile
CID 107903846
2-[[[(1R)-1-cyclopentylethyl]amino]methyl]benzonitrile
CID 114017957
3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
CID 81384437
3-[(1-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 104579614
2-[(2,2-dicyclopropylethylamino)methyl]-4-fluorobenzonitrile
CID 107904450
1-cyclopropyl-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115967889
4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528
5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile
CID 81396043
4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
CID 107904386

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile (CID 107904611) is 2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile is C[C@@H](NCc1cc(F)ccc1C#N)C1CCCCCC1.
What is the InChIKey of 2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile?
The InChIKey is IMYQWEHYQNIXFB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23FN2/c1-13(14-6-4-2-3-5-7-14)20-12-16-10-17(18)9-8-15(16)11-19/h8-10,13-14,20H,2-7,12H2,1H3/t13-/m1/s1.
What are the key properties of 2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile?
2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile has a molecular weight of 274.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107904611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).