(3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride

C10H10ClF3N2O — CID 171260087

IUPAC(3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1ccccc1OC(F)(F)F
InChIInChI=1S/C10H9F3N2O.ClH/c11-10(12,13)16-9-4-2-1-3-7(9)8(15)5-6-14;/h1-4,8H,5,15H2;1H/t8-;/m0./s1
InChIKeyATYXEZSBFOSGHP-QRPNPIFTSA-N
MW266.65 g/mol
LogP2.92
Rot. Bonds3

About (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride

(3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride (PubChem CID 171260087) has the molecular formula C10H10ClF3N2O and a molecular weight of 266.65 g/mol. Its IUPAC name is (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
PubChem CID171260087
Molecular FormulaC10H10ClF3N2O
Molecular Weight266.65 g/mol
Exact Mass266.04
IUPAC Name(3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1ccccc1OC(F)(F)F
InChIInChI=1S/C10H9F3N2O.ClH/c11-10(12,13)16-9-4-2-1-3-7(9)8(15)5-6-14;/h1-4,8H,5,15H2;1H/t8-;/m0./s1
InChIKeyATYXEZSBFOSGHP-QRPNPIFTSA-N
XLogP2.92
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.65
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile
CID 171260551
(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260499
(1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride
CID 171229687
2-amino-2-[2-(trifluoromethoxy)phenyl]ethanol
CID 61054424
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
(1S)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249788
(1R)-2,2,2-trifluoro-1-[2-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171243055
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
CID 171259902
methyl (3R)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171249783
methyl (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243050
2-(4-chlorophenyl)-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 62790502
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride (CID 171260087) is (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride is Cl.N#CC[C@H](N)c1ccccc1OC(F)(F)F.
What is the InChIKey of (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride?
The InChIKey is ATYXEZSBFOSGHP-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H9F3N2O.ClH/c11-10(12,13)16-9-4-2-1-3-7(9)8(15)5-6-14;/h1-4,8H,5,15H2;1H/t8-;/m0./s1.
What are the key properties of (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride?
(3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride has a molecular weight of 266.65 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride is sourced from PubChem (CID 171260087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).