(1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol

C12H15F3O3 — CID 139042519

IUPAC(1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol
SMILESC[C@@H]([C@@H](O)[C@H](O)[C@H](O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H15F3O3/c1-7(12(13,14)15)9(16)11(18)10(17)8-5-3-2-4-6-8/h2-7,9-11,16-18H,1H3/t7-,9+,10+,11-/m0/s1
InChIKeyNIBIOHLZJUHSDG-IANFPDNMSA-N
MW264.24 g/mol
LogP1.64
Rot. Bonds4

About (1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol

(1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol (PubChem CID 139042519) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is (1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol
PubChem CID139042519
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Name(1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol
SMILESC[C@@H]([C@@H](O)[C@H](O)[C@H](O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H15F3O3/c1-7(12(13,14)15)9(16)11(18)10(17)8-5-3-2-4-6-8/h2-7,9-11,16-18H,1H3/t7-,9+,10+,11-/m0/s1
InChIKeyNIBIOHLZJUHSDG-IANFPDNMSA-N
XLogP1.64
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol with MolForge

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Related Compounds

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(1S)-1,2,2-triphenylethanol
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol?
The IUPAC name of (1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol (CID 139042519) is (1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol.
What is the SMILES notation for (1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol?
The canonical SMILES for (1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol is C[C@@H]([C@@H](O)[C@H](O)[C@H](O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol?
The InChIKey is NIBIOHLZJUHSDG-IANFPDNMSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-7(12(13,14)15)9(16)11(18)10(17)8-5-3-2-4-6-8/h2-7,9-11,16-18H,1H3/t7-,9+,10+,11-/m0/s1.
What are the key properties of (1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol?
(1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol has a molecular weight of 264.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-5,5,5-trifluoro-4-methyl-1-phenylpentane-1,2,3-triol is sourced from PubChem (CID 139042519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).