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

C13H18BrClF3NO — CID 171263136

IUPAC(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride
SMILESCCCC[C@H](O)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H17BrF3NO.ClH/c1-2-3-4-11(19)12(18)8-5-9(13(15,16)17)7-10(14)6-8;/h5-7,11-12,19H,2-4,18H2,1H3;1H/t11-,12+;/m0./s1
InChIKeyNAGQTNYCINGNPZ-ZVWHLABXSA-N
MW376.64 g/mol
LogP4.44
Rot. Bonds5

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

(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride (PubChem CID 171263136) has the molecular formula C13H18BrClF3NO and a molecular weight of 376.64 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride
PubChem CID171263136
Molecular FormulaC13H18BrClF3NO
Molecular Weight376.64 g/mol
Exact Mass375.02
IUPAC Name(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride
SMILESCCCC[C@H](O)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H17BrF3NO.ClH/c1-2-3-4-11(19)12(18)8-5-9(13(15,16)17)7-10(14)6-8;/h5-7,11-12,19H,2-4,18H2,1H3;1H/t11-,12+;/m0./s1
InChIKeyNAGQTNYCINGNPZ-ZVWHLABXSA-N
XLogP4.44
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.64
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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]-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
(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171268800
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171266832
5-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,3-diol
CID 171261146
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263245
(1S,2R)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171268919
(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]pentane-1,5-diamine
CID 171226710
(1R)-1-(3,5-dibromophenyl)pentan-1-amine;hydrochloride
CID 171213926

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride (CID 171263136) is (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride is CCCC[C@H](O)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride?
The InChIKey is NAGQTNYCINGNPZ-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H17BrF3NO.ClH/c1-2-3-4-11(19)12(18)8-5-9(13(15,16)17)7-10(14)6-8;/h5-7,11-12,19H,2-4,18H2,1H3;1H/t11-,12+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride has a molecular weight of 376.64 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol;hydrochloride is sourced from PubChem (CID 171263136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).