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

C13H17BrF3NO — CID 171263154

IUPAC(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@H](O)[C@H](N)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H17BrF3NO/c1-12(2,3)11(19)10(18)8-6-7(13(15,16)17)4-5-9(8)14/h4-6,10-11,19H,18H2,1-3H3/t10-,11-/m1/s1
InChIKeyVEJNNKNKSAYKEK-GHMZBOCLSA-N
MW340.18 g/mol
LogP3.87
Rot. Bonds2

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

(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol (PubChem CID 171263154) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol
PubChem CID171263154
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol
SMILESCC(C)(C)[C@H](O)[C@H](N)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C13H17BrF3NO/c1-12(2,3)11(19)10(18)8-6-7(13(15,16)17)4-5-9(8)14/h4-6,10-11,19H,18H2,1-3H3/t10-,11-/m1/s1
InChIKeyVEJNNKNKSAYKEK-GHMZBOCLSA-N
XLogP3.87
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262032
(1S,2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyclopentylethanol
CID 171263148
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313733
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 28501880
(1S,2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyclohexylethanol;hydrochloride
CID 171263151
(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171263167
1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 115811105
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
(2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol
CID 131347022
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641
(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol (CID 171263154) is (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol is CC(C)(C)[C@H](O)[C@H](N)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol?
The InChIKey is VEJNNKNKSAYKEK-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H17BrF3NO/c1-12(2,3)11(19)10(18)8-6-7(13(15,16)17)4-5-9(8)14/h4-6,10-11,19H,18H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol?
(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol has a molecular weight of 340.18 g/mol, XLogP of 3.87, 2 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-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 171263154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).