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

C11H13ClF5NO2 — CID 171249128

IUPAC(3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
SMILESCOc1ccc([C@H](N)C(F)(F)CO)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H12F5NO2.ClH/c1-19-6-2-3-7(8(4-6)11(14,15)16)9(17)10(12,13)5-18;/h2-4,9,18H,5,17H2,1H3;1H/t9-;/m0./s1
InChIKeyLGHIDGRJSMSMQV-FVGYRXGTSA-N
MW321.67 g/mol
LogP2.76
Rot. Bonds4

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

(3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride (PubChem CID 171249128) has the molecular formula C11H13ClF5NO2 and a molecular weight of 321.67 g/mol. Its IUPAC name is (3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
PubChem CID171249128
Molecular FormulaC11H13ClF5NO2
Molecular Weight321.67 g/mol
Exact Mass321.06
IUPAC Name(3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
SMILESCOc1ccc([C@H](N)C(F)(F)CO)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C11H12F5NO2.ClH/c1-19-6-2-3-7(8(4-6)11(14,15)16)9(17)10(12,13)5-18;/h2-4,9,18H,5,17H2,1H3;1H/t9-;/m0./s1
InChIKeyLGHIDGRJSMSMQV-FVGYRXGTSA-N
XLogP2.76
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.67
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride with MolForge

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Related Compounds

(2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171227759
3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 170875043
(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171227707
methyl (2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171227758
(3S)-3-amino-3-(2-bromo-5-methoxyphenyl)-2,2-difluoropropan-1-ol
CID 171248012
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171269178
(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227736
(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171239899
(2R,3R)-3-amino-1,1,1-trifluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171263503
(1S,2R)-1-amino-1-[4-methoxy-2-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171269180
(3S)-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176771
(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171227710

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride (CID 171249128) is (3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride is COc1ccc([C@H](N)C(F)(F)CO)c(C(F)(F)F)c1.Cl.
What is the InChIKey of (3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The InChIKey is LGHIDGRJSMSMQV-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12F5NO2.ClH/c1-19-6-2-3-7(8(4-6)11(14,15)16)9(17)10(12,13)5-18;/h2-4,9,18H,5,17H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
(3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride has a molecular weight of 321.67 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-difluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 171249128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).