(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine

C12H16F3NO — CID 96710105

IUPAC(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
SMILESCCC[C@@H](N)c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C12H16F3NO/c1-3-4-10(16)9-6-5-8(12(13,14)15)7-11(9)17-2/h5-7,10H,3-4,16H2,1-2H3/t10-/m1/s1
InChIKeyWIOSUPZQNLWREV-SNVBAGLBSA-N
MW247.26 g/mol
LogP3.51
Rot. Bonds4

About (1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine

(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 96710105) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is (1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID96710105
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
SMILESCCC[C@@H](N)c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C12H16F3NO/c1-3-4-10(16)9-6-5-8(12(13,14)15)7-11(9)17-2/h5-7,10H,3-4,16H2,1-2H3/t10-/m1/s1
InChIKeyWIOSUPZQNLWREV-SNVBAGLBSA-N
XLogP3.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine
CID 171207355
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]propanenitrile
CID 171260709
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207356
1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 167530944
3-[2-methoxy-4-(trifluoromethyl)phenyl]hexanoic acid
CID 83949778
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171266308
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 155973060
(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171214638
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171251936
(R)-diethoxyphosphoryl-[2-methoxy-4-(trifluoromethyl)phenyl]methanamine
CID 171192431
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271952

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of (1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine (CID 96710105) is (1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for (1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for (1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine is CCC[C@@H](N)c1ccc(C(F)(F)F)cc1OC.
What is the InChIKey of (1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is WIOSUPZQNLWREV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-3-4-10(16)9-6-5-8(12(13,14)15)7-11(9)17-2/h5-7,10H,3-4,16H2,1-2H3/t10-/m1/s1.
What are the key properties of (1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine?
(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 96710105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).