(2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol

C9H8BrF4NO — CID 171267781

IUPAC(2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol
SMILESN[C@@H](c1cc(F)cc(Br)c1)[C@H](O)C(F)(F)F
InChIInChI=1S/C9H8BrF4NO/c10-5-1-4(2-6(11)3-5)7(15)8(16)9(12,13)14/h1-3,7-8,16H,15H2/t7-,8-/m0/s1
InChIKeyCCKBFPBXYPJOQK-YUMQZZPRSA-N
MW302.07 g/mol
LogP2.51
Rot. Bonds2

About (2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol

(2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 171267781) has the molecular formula C9H8BrF4NO and a molecular weight of 302.07 g/mol. Its IUPAC name is (2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID171267781
Molecular FormulaC9H8BrF4NO
Molecular Weight302.07 g/mol
Exact Mass300.97
IUPAC Name(2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol
SMILESN[C@@H](c1cc(F)cc(Br)c1)[C@H](O)C(F)(F)F
InChIInChI=1S/C9H8BrF4NO/c10-5-1-4(2-6(11)3-5)7(15)8(16)9(12,13)14/h1-3,7-8,16H,15H2/t7-,8-/m0/s1
InChIKeyCCKBFPBXYPJOQK-YUMQZZPRSA-N
XLogP2.51
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.07
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171263130
(1R,2S)-1-amino-1-(3-bromo-5-fluorophenyl)propan-2-ol
CID 130982390
(1R)-1-(3-bromo-5-fluorophenyl)-2,2,2-trifluoroethanol
CID 124636890
4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-dibromophenol
CID 171261172
(1R,2S)-2-amino-2-(3-bromo-5-fluorophenyl)-1-cyclopentylethanol
CID 171267775
(1R)-1-(3-bromo-5-fluorophenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312309
(1R,2S)-2-amino-2-(3-bromo-5-fluorophenyl)-1-cyclohexylethanol
CID 171267777
(1R)-1-(3-bromo-5-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130039777
(3R)-3-amino-3-(3-bromo-5-fluorophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171240971
(2R)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol
CID 66514747
1-(3-bromo-5-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 66423671
(2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol
CID 131347022

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol (CID 171267781) is (2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol is N[C@@H](c1cc(F)cc(Br)c1)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is CCKBFPBXYPJOQK-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H8BrF4NO/c10-5-1-4(2-6(11)3-5)7(15)8(16)9(12,13)14/h1-3,7-8,16H,15H2/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol?
(2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 302.07 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 171267781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).