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

C9H8Br2F3NO — CID 131347022

IUPAC(2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol
SMILESN[C@@H](c1cc(Br)ccc1Br)[C@H](O)C(F)(F)F
InChIInChI=1S/C9H8Br2F3NO/c10-4-1-2-6(11)5(3-4)7(15)8(16)9(12,13)14/h1-3,7-8,16H,15H2/t7-,8-/m0/s1
InChIKeyQAXGOQJDUHOEML-YUMQZZPRSA-N
MW362.97 g/mol
LogP3.13
Rot. Bonds2

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

(2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 131347022) has the molecular formula C9H8Br2F3NO and a molecular weight of 362.97 g/mol. Its IUPAC name is (2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID131347022
Molecular FormulaC9H8Br2F3NO
Molecular Weight362.97 g/mol
Exact Mass360.89
IUPAC Name(2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol
SMILESN[C@@H](c1cc(Br)ccc1Br)[C@H](O)C(F)(F)F
InChIInChI=1S/C9H8Br2F3NO/c10-4-1-2-6(11)5(3-4)7(15)8(16)9(12,13)14/h1-3,7-8,16H,15H2/t7-,8-/m0/s1
InChIKeyQAXGOQJDUHOEML-YUMQZZPRSA-N
XLogP3.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.97
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(2,5-dibromophenyl)propan-2-ol;hydrochloride
CID 171271433
(2R,3R)-3-amino-3-(2-bromo-4-methylphenyl)-1,1,1-trifluoropropan-2-ol;hydrochloride
CID 171261701
(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol
CID 171263154
(2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171267781
amino-(5-bromo-2-fluorophenyl)methanol
CID 116939684
4-[(1R,2R)-1-amino-3,3,3-trifluoro-2-hydroxypropyl]-2,6-dibromophenol
CID 171261172
(1R,2S)-1-amino-1-(2,5-dibromophenyl)-3-phenylpropan-2-ol
CID 171265782
(1R)-1-(2,5-dibromophenyl)-2-fluoroethanamine;hydrochloride
CID 171235024
(2,5-dibromophenyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 43104550
(2,5-dibromophenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 63426128
1-(2,5-dibromophenyl)prop-2-yn-1-amine
CID 104995956
(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171267829

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol (CID 131347022) is (2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol is N[C@@H](c1cc(Br)ccc1Br)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is QAXGOQJDUHOEML-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H8Br2F3NO/c10-4-1-2-6(11)5(3-4)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-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol?
(2S,3S)-3-amino-3-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 362.97 g/mol, XLogP of 3.13, 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-(2,5-dibromophenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 131347022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).