(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride

C14H21ClF3NO2 — CID 171269178

IUPAC(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccc(OC)cc1C(F)(F)F.Cl
InChIInChI=1S/C14H20F3NO2.ClH/c1-4-8(2)13(19)12(18)10-6-5-9(20-3)7-11(10)14(15,16)17;/h5-8,12-13,19H,4,18H2,1-3H3;1H/t8?,12-,13+;/m0./s1
InChIKeyDRXLKWKWOBEGGU-FGEDJMNYSA-N
MW327.77 g/mol
LogP3.54
Rot. Bonds5

About (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride

(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride (PubChem CID 171269178) has the molecular formula C14H21ClF3NO2 and a molecular weight of 327.77 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
PubChem CID171269178
Molecular FormulaC14H21ClF3NO2
Molecular Weight327.77 g/mol
Exact Mass327.12
IUPAC Name(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
SMILESCCC(C)[C@@H](O)[C@@H](N)c1ccc(OC)cc1C(F)(F)F.Cl
InChIInChI=1S/C14H20F3NO2.ClH/c1-4-8(2)13(19)12(18)10-6-5-9(20-3)7-11(10)14(15,16)17;/h5-8,12-13,19H,4,18H2,1-3H3;1H/t8?,12-,13+;/m0./s1
InChIKeyDRXLKWKWOBEGGU-FGEDJMNYSA-N
XLogP3.54
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269180
(2R,3R)-3-amino-1,1,1-trifluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171263503
ethyl (3R)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242404
(2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171227759
(3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171249128
ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171249131
(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171227707
3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 170875043
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171266308
(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227736
2-[(1R,2S)-1-amino-2-hydroxy-3-methylpentyl]-4-methoxyphenol
CID 171261862
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-methylpentan-2-ol
CID 171266279

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride (CID 171269178) is (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride is CCC(C)[C@@H](O)[C@@H](N)c1ccc(OC)cc1C(F)(F)F.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride?
The InChIKey is DRXLKWKWOBEGGU-FGEDJMNYSA-N. The full InChI is InChI=1S/C14H20F3NO2.ClH/c1-4-8(2)13(19)12(18)10-6-5-9(20-3)7-11(10)14(15,16)17;/h5-8,12-13,19H,4,18H2,1-3H3;1H/t8?,12-,13+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride has a molecular weight of 327.77 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride is sourced from PubChem (CID 171269178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).