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

C13H17BrF3NO — CID 171263135

IUPAC(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol
SMILESCCCC[C@H](O)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17BrF3NO/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/t11-,12+/m0/s1
InChIKeyNDNJBMSNBYDONC-NWDGAFQWSA-N
MW340.18 g/mol
LogP4.02
Rot. Bonds5

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

(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol (PubChem CID 171263135) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol
PubChem CID171263135
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol
SMILESCCCC[C@H](O)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C13H17BrF3NO/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/t11-,12+/m0/s1
InChIKeyNDNJBMSNBYDONC-NWDGAFQWSA-N
XLogP4.02
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.02
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;hydrochloride
CID 171263136
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263137
(1S,2R)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutan-2-ol
CID 171268800
(2R,3R)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171263130
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
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
(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
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol (CID 171263135) is (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol is CCCC[C@H](O)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol?
The InChIKey is NDNJBMSNBYDONC-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17BrF3NO/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/t11-,12+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol?
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]hexan-2-ol has a molecular weight of 340.18 g/mol, XLogP of 4.02, 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 is sourced from PubChem (CID 171263135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).