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

C18H18BrF3O2 — CID 11327122

IUPAC(1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
SMILESCC[C@H]([C@H](O)c1ccc(Br)cc1)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18BrF3O2/c1-2-15(17(24)12-5-9-14(19)10-6-12)16(23)11-3-7-13(8-4-11)18(20,21)22/h3-10,15-17,23-24H,2H2,1H3/t15-,16+,17+/m0/s1
InChIKeyBFYUHUKVMQBMHH-GVDBMIGSSA-N
MW403.24 g/mol
LogP5.26
Rot. Bonds5

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

(1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol (PubChem CID 11327122) has the molecular formula C18H18BrF3O2 and a molecular weight of 403.24 g/mol. Its IUPAC name is (1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol.

Molecular Properties

Compound Name(1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
PubChem CID11327122
Molecular FormulaC18H18BrF3O2
Molecular Weight403.24 g/mol
Exact Mass402.04
IUPAC Name(1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
SMILESCC[C@H]([C@H](O)c1ccc(Br)cc1)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18BrF3O2/c1-2-15(17(24)12-5-9-14(19)10-6-12)16(23)11-3-7-13(8-4-11)18(20,21)22/h3-10,15-17,23-24H,2H2,1H3/t15-,16+,17+/m0/s1
InChIKeyBFYUHUKVMQBMHH-GVDBMIGSSA-N
XLogP5.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.24
LogP ≤ 55.26
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-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol?
The IUPAC name of (1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol (CID 11327122) is (1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol.
What is the SMILES notation for (1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol?
The canonical SMILES for (1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol is CC[C@H]([C@H](O)c1ccc(Br)cc1)[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol?
The InChIKey is BFYUHUKVMQBMHH-GVDBMIGSSA-N. The full InChI is InChI=1S/C18H18BrF3O2/c1-2-15(17(24)12-5-9-14(19)10-6-12)16(23)11-3-7-13(8-4-11)18(20,21)22/h3-10,15-17,23-24H,2H2,1H3/t15-,16+,17+/m0/s1.
What are the key properties of (1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol?
(1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol has a molecular weight of 403.24 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-1-(4-bromophenyl)-2-ethyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol is sourced from PubChem (CID 11327122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).