(1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol

C17H16BrF3O2 — CID 102071269

IUPAC(1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
SMILESC[C@@H]([C@H](O)c1ccc(C(F)(F)F)cc1)[C@H](O)c1cccc(Br)c1
InChIInChI=1S/C17H16BrF3O2/c1-10(16(23)12-3-2-4-14(18)9-12)15(22)11-5-7-13(8-6-11)17(19,20)21/h2-10,15-16,22-23H,1H3/t10-,15-,16-/m0/s1
InChIKeyGGRJSLJWWGVFHP-HNHYXYPQSA-N
MW389.21 g/mol
LogP4.87
Rot. Bonds4

About (1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol

(1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol (PubChem CID 102071269) has the molecular formula C17H16BrF3O2 and a molecular weight of 389.21 g/mol. Its IUPAC name is (1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol.

Molecular Properties

Compound Name(1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
PubChem CID102071269
Molecular FormulaC17H16BrF3O2
Molecular Weight389.21 g/mol
Exact Mass388.03
IUPAC Name(1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
SMILESC[C@@H]([C@H](O)c1ccc(C(F)(F)F)cc1)[C@H](O)c1cccc(Br)c1
InChIInChI=1S/C17H16BrF3O2/c1-10(16(23)12-3-2-4-14(18)9-12)15(22)11-5-7-13(8-6-11)17(19,20)21/h2-10,15-16,22-23H,1H3/t10-,15-,16-/m0/s1
InChIKeyGGRJSLJWWGVFHP-HNHYXYPQSA-N
XLogP4.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol?
The IUPAC name of (1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol (CID 102071269) is (1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol.
What is the SMILES notation for (1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol?
The canonical SMILES for (1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol is C[C@@H]([C@H](O)c1ccc(C(F)(F)F)cc1)[C@H](O)c1cccc(Br)c1.
What is the InChIKey of (1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol?
The InChIKey is GGRJSLJWWGVFHP-HNHYXYPQSA-N. The full InChI is InChI=1S/C17H16BrF3O2/c1-10(16(23)12-3-2-4-14(18)9-12)15(22)11-5-7-13(8-6-11)17(19,20)21/h2-10,15-16,22-23H,1H3/t10-,15-,16-/m0/s1.
What are the key properties of (1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol?
(1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol has a molecular weight of 389.21 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-1-(3-bromophenyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol is sourced from PubChem (CID 102071269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).