3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile

C17H17FN2 — CID 81347485

IUPAC3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile
SMILESC[C@@H](NC(CC#N)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H17FN2/c1-13(14-7-9-16(18)10-8-14)20-17(11-12-19)15-5-3-2-4-6-15/h2-10,13,17,20H,11H2,1H3/t13-,17?/m1/s1
InChIKeyOUAODHPPEAWGTK-FWJOYPJLSA-N
MW268.34 g/mol
LogP4.13
Rot. Bonds5

About 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile

3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile (PubChem CID 81347485) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile
PubChem CID81347485
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile
SMILESC[C@@H](NC(CC#N)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C17H17FN2/c1-13(14-7-9-16(18)10-8-14)20-17(11-12-19)15-5-3-2-4-6-15/h2-10,13,17,20H,11H2,1H3/t13-,17?/m1/s1
InChIKeyOUAODHPPEAWGTK-FWJOYPJLSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-fluorophenyl)ethylamino]-2-phenylethanol
CID 55158651
(1R)-N-[1-(4-fluorophenyl)ethyl]-1-phenylethanamine
CID 78956090
N-[1-(4-fluorophenyl)ethyl]-2-methoxy-1-phenylethanamine
CID 103902285
3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81390162
1-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]propan-1-amine
CID 43096584
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-3-phenylpropanenitrile
CID 81354880
3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile
CID 102905343
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
1-(4-fluorophenyl)-N-[1-(4-methylphenyl)ethyl]propan-1-amine
CID 60946165
3-(1-phenylpropylamino)butanenitrile
CID 62306250
3-(3,5-difluoroanilino)-3-phenylpropanenitrile
CID 62778864
3-(1-phenylethylamino)pent-4-enenitrile
CID 67324977

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile?
The IUPAC name of 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile (CID 81347485) is 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile is C[C@@H](NC(CC#N)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile?
The InChIKey is OUAODHPPEAWGTK-FWJOYPJLSA-N. The full InChI is InChI=1S/C17H17FN2/c1-13(14-7-9-16(18)10-8-14)20-17(11-12-19)15-5-3-2-4-6-15/h2-10,13,17,20H,11H2,1H3/t13-,17?/m1/s1.
What are the key properties of 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile?
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile has a molecular weight of 268.34 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-phenylpropanenitrile is sourced from PubChem (CID 81347485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).