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

C14H19BrF3NO — CID 171263137

IUPAC(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C14H19BrF3NO/c1-8(2)3-4-12(20)13(19)9-5-10(14(16,17)18)7-11(15)6-9/h5-8,12-13,20H,3-4,19H2,1-2H3/t12-,13+/m0/s1
InChIKeyVBOBFHAFNQCYSE-QWHCGFSZSA-N
MW354.21 g/mol
LogP4.26
Rot. Bonds5

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

(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol (PubChem CID 171263137) has the molecular formula C14H19BrF3NO and a molecular weight of 354.21 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
PubChem CID171263137
Molecular FormulaC14H19BrF3NO
Molecular Weight354.21 g/mol
Exact Mass353.06
IUPAC Name(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C14H19BrF3NO/c1-8(2)3-4-12(20)13(19)9-5-10(14(16,17)18)7-11(15)6-9/h5-8,12-13,20H,3-4,19H2,1-2H3/t12-,13+/m0/s1
InChIKeyVBOBFHAFNQCYSE-QWHCGFSZSA-N
XLogP4.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.26
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]hexan-2-ol;hydrochloride
CID 171263136
(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
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892
(1S,2R)-1-amino-1-[2,4-bis(trifluoromethyl)phenyl]-5-methylhexan-2-ol;hydrochloride
CID 171269885
(1R,2S)-1-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171261836
(2S)-2-amino-2-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 66515645
5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263247
2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]ethanol
CID 70189456
(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol
CID 171267231

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol (CID 171263137) is (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol is CC(C)CC[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]-5-methylhexan-2-ol?
The InChIKey is VBOBFHAFNQCYSE-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19BrF3NO/c1-8(2)3-4-12(20)13(19)9-5-10(14(16,17)18)7-11(15)6-9/h5-8,12-13,20H,3-4,19H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol?
(1R,2S)-1-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]-5-methylhexan-2-ol has a molecular weight of 354.21 g/mol, XLogP of 4.26, 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]-5-methylhexan-2-ol is sourced from PubChem (CID 171263137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).