(3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol

C12H15BrF3NO2 — CID 171242353

IUPAC(3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)[C@H](N)c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C12H15BrF3NO2/c1-11(2,6-18)10(17)8-5-7(13)3-4-9(8)19-12(14,15)16/h3-5,10,18H,6,17H2,1-2H3/t10-/m1/s1
InChIKeyOJEJKOUJDRCFKM-SNVBAGLBSA-N
MW342.16 g/mol
LogP3.37
Rot. Bonds4

About (3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol

(3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol (PubChem CID 171242353) has the molecular formula C12H15BrF3NO2 and a molecular weight of 342.16 g/mol. Its IUPAC name is (3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol
PubChem CID171242353
Molecular FormulaC12H15BrF3NO2
Molecular Weight342.16 g/mol
Exact Mass341.02
IUPAC Name(3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)[C@H](N)c1cc(Br)ccc1OC(F)(F)F
InChIInChI=1S/C12H15BrF3NO2/c1-11(2,6-18)10(17)8-5-7(13)3-4-9(8)19-12(14,15)16/h3-5,10,18H,6,17H2,1-2H3/t10-/m1/s1
InChIKeyOJEJKOUJDRCFKM-SNVBAGLBSA-N
XLogP3.37
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-(5-bromo-2-ethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241804
(2S)-2-amino-2-[5-bromo-2-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171208056
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 131513048
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-(trifluoromethoxy)phenol
CID 171255546
(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbut-3-en-1-amine
CID 171227627
(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propane-1,3-diamine;hydrochloride
CID 171227585
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopropylmethanamine
CID 171227615
(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260499
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclobutylmethanamine
CID 171227613
(R)-[5-bromo-2-(trifluoromethoxy)phenyl]-cyclopentylmethanamine
CID 171208037
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171244642
1-(5-bromo-2-methoxyphenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 116938873

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol?
The IUPAC name of (3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol (CID 171242353) is (3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for (3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol is CC(C)(CO)[C@H](N)c1cc(Br)ccc1OC(F)(F)F.
What is the InChIKey of (3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol?
The InChIKey is OJEJKOUJDRCFKM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15BrF3NO2/c1-11(2,6-18)10(17)8-5-7(13)3-4-9(8)19-12(14,15)16/h3-5,10,18H,6,17H2,1-2H3/t10-/m1/s1.
What are the key properties of (3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol?
(3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol has a molecular weight of 342.16 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 171242353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).