3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile

C17H17FN2 — CID 81365300

IUPAC3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile
SMILESC[C@H](NCC(C#N)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C17H17FN2/c1-13(15-8-5-9-17(18)10-15)20-12-16(11-19)14-6-3-2-4-7-14/h2-10,13,16,20H,12H2,1H3/t13-,16?/m0/s1
InChIKeyOMAWWRPKVLOJTC-KNVGNIICSA-N
MW268.34 g/mol
LogP3.78
Rot. Bonds5

About 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile

3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile (PubChem CID 81365300) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile
PubChem CID81365300
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile
SMILESC[C@H](NCC(C#N)c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C17H17FN2/c1-13(15-8-5-9-17(18)10-15)20-12-16(11-19)14-6-3-2-4-7-14/h2-10,13,16,20H,12H2,1H3/t13-,16?/m0/s1
InChIKeyOMAWWRPKVLOJTC-KNVGNIICSA-N
XLogP3.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile
CID 81365817
3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81355239
2-phenyl-3-(1-pyridin-4-ylethylamino)propanenitrile
CID 64536611
(2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 93081927
3-[(3-fluorophenyl)methylamino]-2-phenylpropanenitrile
CID 64537208
3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanoic acid
CID 81351937
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81368483
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103258732
2-[1-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]cyclopropyl]acetonitrile
CID 81365372
3-(4-methylpentan-2-ylamino)-2-phenylpropanenitrile
CID 64535813
4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 65248124
3-ethyl-1-[1-(3-fluorophenyl)ethylamino]pentan-2-ol
CID 113261396

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile?
The IUPAC name of 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile (CID 81365300) is 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile is C[C@H](NCC(C#N)c1ccccc1)c1cccc(F)c1.
What is the InChIKey of 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile?
The InChIKey is OMAWWRPKVLOJTC-KNVGNIICSA-N. The full InChI is InChI=1S/C17H17FN2/c1-13(15-8-5-9-17(18)10-15)20-12-16(11-19)14-6-3-2-4-7-14/h2-10,13,16,20H,12H2,1H3/t13-,16?/m0/s1.
What are the key properties of 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile?
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile has a molecular weight of 268.34 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile is sourced from PubChem (CID 81365300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).