(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride

C13H19ClF3NO2 — CID 171236205

IUPAC(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C13H18F3NO2.ClH/c1-8(2)6-11(17)10-5-4-9(7-12(10)18-3)19-13(14,15)16;/h4-5,7-8,11H,6,17H2,1-3H3;1H/t11-;/m0./s1
InChIKeyFLGRWQNQIMPYOJ-MERQFXBCSA-N
MW313.75 g/mol
LogP4.06
Rot. Bonds5

About (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride

(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 171236205) has the molecular formula C13H19ClF3NO2 and a molecular weight of 313.75 g/mol. Its IUPAC name is (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
PubChem CID171236205
Molecular FormulaC13H19ClF3NO2
Molecular Weight313.75 g/mol
Exact Mass313.11
IUPAC Name(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cc(OC(F)(F)F)ccc1[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C13H18F3NO2.ClH/c1-8(2)6-11(17)10-5-4-9(7-12(10)18-3)19-13(14,15)16;/h4-5,7-8,11H,6,17H2,1-3H3;1H/t11-;/m0./s1
InChIKeyFLGRWQNQIMPYOJ-MERQFXBCSA-N
XLogP4.06
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-2-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171236237
(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171216551
(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171216555
(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]pentane-1,5-diamine;hydrochloride
CID 171236189
(1R)-2-cyclopropyl-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171216573
(1R)-2-cyclopropyl-1-[2-methoxy-4-(trifluoromethoxy)phenyl]ethanamine
CID 171216572
2-(1-amino-3-methylbutyl)-4-(trifluoromethoxy)aniline
CID 83988086
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylpentan-2-ol
CID 171266279
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171251915
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-2-ol
CID 171271935
(1R)-1-[2-methoxy-5-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171208716
(1S)-1-(2,4-dimethoxyphenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171312907

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride (CID 171236205) is (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride is COc1cc(OC(F)(F)F)ccc1[C@@H](N)CC(C)C.Cl.
What is the InChIKey of (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is FLGRWQNQIMPYOJ-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18F3NO2.ClH/c1-8(2)6-11(17)10-5-4-9(7-12(10)18-3)19-13(14,15)16;/h4-5,7-8,11H,6,17H2,1-3H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride?
(1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 313.75 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 171236205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).