(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile

C11H11F3N2O — CID 171260709

IUPAC(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile
SMILESCOc1cc(C(F)(F)F)ccc1[C@H](N)CC#N
InChIInChI=1S/C11H11F3N2O/c1-17-10-6-7(11(12,13)14)2-3-8(10)9(16)4-5-15/h2-3,6,9H,4,16H2,1H3/t9-/m1/s1
InChIKeyDQQRRXHYQOWENL-SECBINFHSA-N
MW244.22 g/mol
LogP2.63
Rot. Bonds3

About (3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile

(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 171260709) has the molecular formula C11H11F3N2O and a molecular weight of 244.22 g/mol. Its IUPAC name is (3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID171260709
Molecular FormulaC11H11F3N2O
Molecular Weight244.22 g/mol
Exact Mass244.08
IUPAC Name(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile
SMILESCOc1cc(C(F)(F)F)ccc1[C@H](N)CC#N
InChIInChI=1S/C11H11F3N2O/c1-17-10-6-7(11(12,13)14)2-3-8(10)9(16)4-5-15/h2-3,6,9H,4,16H2,1H3/t9-/m1/s1
InChIKeyDQQRRXHYQOWENL-SECBINFHSA-N
XLogP2.63
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanenitrile
CID 131196533
1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945
3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
CID 171901836
(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 96710105
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960
1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 167530944
(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 131016140
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 155973060
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171251936
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271952
(3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171245204
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171266308

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of (3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile (CID 171260709) is (3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for (3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile is COc1cc(C(F)(F)F)ccc1[C@H](N)CC#N.
What is the InChIKey of (3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is DQQRRXHYQOWENL-SECBINFHSA-N. The full InChI is InChI=1S/C11H11F3N2O/c1-17-10-6-7(11(12,13)14)2-3-8(10)9(16)4-5-15/h2-3,6,9H,4,16H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile?
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 244.22 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 171260709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).