4,4,4-trifluoro-1-phenylbutane-1,3-diol

C10H11F3O2 — CID 5256319

IUPAC4,4,4-trifluoro-1-phenylbutane-1,3-diol
SMILESOC(CC(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H11F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5,8-9,14-15H,6H2
InChIKeyXWWKWKRVRQENAP-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.03
Rot. Bonds3

About 4,4,4-trifluoro-1-phenylbutane-1,3-diol

4,4,4-trifluoro-1-phenylbutane-1,3-diol (PubChem CID 5256319) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-phenylbutane-1,3-diol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-phenylbutane-1,3-diol
PubChem CID5256319
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name4,4,4-trifluoro-1-phenylbutane-1,3-diol
SMILESOC(CC(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H11F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5,8-9,14-15H,6H2
InChIKeyXWWKWKRVRQENAP-UHFFFAOYSA-N
XLogP2.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-phenylbutane-1,3-diol?
The IUPAC name of 4,4,4-trifluoro-1-phenylbutane-1,3-diol (CID 5256319) is 4,4,4-trifluoro-1-phenylbutane-1,3-diol.
What is the SMILES notation for 4,4,4-trifluoro-1-phenylbutane-1,3-diol?
The canonical SMILES for 4,4,4-trifluoro-1-phenylbutane-1,3-diol is OC(CC(O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-1-phenylbutane-1,3-diol?
The InChIKey is XWWKWKRVRQENAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5,8-9,14-15H,6H2.
What are the key properties of 4,4,4-trifluoro-1-phenylbutane-1,3-diol?
4,4,4-trifluoro-1-phenylbutane-1,3-diol has a molecular weight of 220.19 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-phenylbutane-1,3-diol is sourced from PubChem (CID 5256319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).