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

C12H15FN2 — CID 81365817

IUPAC3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile
SMILESCC(C#N)CN[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C12H15FN2/c1-9(7-14)8-15-10(2)11-4-3-5-12(13)6-11/h3-6,9-10,15H,8H2,1-2H3/t9?,10-/m0/s1
InChIKeyJTLHIMNGISVRDN-AXDSSHIGSA-N
MW206.26 g/mol
LogP2.64
Rot. Bonds4

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

3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile (PubChem CID 81365817) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile
PubChem CID81365817
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile
SMILESCC(C#N)CN[C@@H](C)c1cccc(F)c1
InChIInChI=1S/C12H15FN2/c1-9(7-14)8-15-10(2)11-4-3-5-12(13)6-11/h3-6,9-10,15H,8H2,1-2H3/t9?,10-/m0/s1
InChIKeyJTLHIMNGISVRDN-AXDSSHIGSA-N
XLogP2.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81365300
2-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanenitrile
CID 55023215
(2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 93081927
3-ethyl-1-[1-(3-fluorophenyl)ethylamino]pentan-2-ol
CID 113261396
4-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylbutanenitrile
CID 65248124
3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]-2-methylpropanenitrile
CID 83076076
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3-hydroxybutanoic acid
CID 103258732
3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-2-phenylpropanoic acid
CID 81351937
2-[1-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]cyclopropyl]acetonitrile
CID 81365372
5-[1-(3-fluorophenyl)ethylamino]-2,2-dimethylpentanenitrile
CID 65253932
6-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2,2-dimethylhexanenitrile
CID 106709481
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile?
The IUPAC name of 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile (CID 81365817) is 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile is CC(C#N)CN[C@@H](C)c1cccc(F)c1.
What is the InChIKey of 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile?
The InChIKey is JTLHIMNGISVRDN-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H15FN2/c1-9(7-14)8-15-10(2)11-4-3-5-12(13)6-11/h3-6,9-10,15H,8H2,1-2H3/t9?,10-/m0/s1.
What are the key properties of 3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile?
3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methylpropanenitrile has a molecular weight of 206.26 g/mol, XLogP of 2.64, 4 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-methylpropanenitrile is sourced from PubChem (CID 81365817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).