(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol

C12H15BrF3NO — CID 171268800

IUPAC(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15BrF3NO/c1-6(2)11(18)10(17)7-3-8(12(14,15)16)5-9(13)4-7/h3-6,10-11,18H,17H2,1-2H3/t10-,11+/m0/s1
InChIKeyOADJKZAAVZRERC-WDEREUQCSA-N
MW326.16 g/mol
LogP3.48
Rot. Bonds3

About (1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol

(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol (PubChem CID 171268800) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
PubChem CID171268800
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
SMILESCC(C)[C@@H](O)[C@@H](N)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15BrF3NO/c1-6(2)11(18)10(17)7-3-8(12(14,15)16)5-9(13)4-7/h3-6,10-11,18H,17H2,1-2H3/t10-,11+/m0/s1
InChIKeyOADJKZAAVZRERC-WDEREUQCSA-N
XLogP3.48
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(3,5-dibromophenyl)-3-methylbutan-2-ol
CID 171270900
(1S,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171268937
(1R,2S)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171263263
(1S,2R)-1-amino-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol;hydrochloride
CID 171271413
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263137
(2R,3R)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171263130
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263135
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride
CID 171263136
(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 70189456

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol (CID 171268800) is (1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol is CC(C)[C@@H](O)[C@@H](N)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol?
The InChIKey is OADJKZAAVZRERC-WDEREUQCSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-6(2)11(18)10(17)7-3-8(12(14,15)16)5-9(13)4-7/h3-6,10-11,18H,17H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol?
(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol has a molecular weight of 326.16 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol is sourced from PubChem (CID 171268800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).