2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol

C9H17F3O2 — CID 118362258

IUPAC2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol
SMILESCCCC(CO)(CO)CCC(F)(F)F
InChIInChI=1S/C9H17F3O2/c1-2-3-8(6-13,7-14)4-5-9(10,11)12/h13-14H,2-7H2,1H3
InChIKeyUBXYEKVTITVTQE-UHFFFAOYSA-N
MW214.23 g/mol
LogP2.10
Rot. Bonds6

About 2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol

2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol (PubChem CID 118362258) has the molecular formula C9H17F3O2 and a molecular weight of 214.23 g/mol. Its IUPAC name is 2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol
PubChem CID118362258
Molecular FormulaC9H17F3O2
Molecular Weight214.23 g/mol
Exact Mass214.12
IUPAC Name2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol
SMILESCCCC(CO)(CO)CCC(F)(F)F
InChIInChI=1S/C9H17F3O2/c1-2-3-8(6-13,7-14)4-5-9(10,11)12/h13-14H,2-7H2,1H3
InChIKeyUBXYEKVTITVTQE-UHFFFAOYSA-N
XLogP2.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol?
The IUPAC name of 2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol (CID 118362258) is 2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol.
What is the SMILES notation for 2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol?
The canonical SMILES for 2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol is CCCC(CO)(CO)CCC(F)(F)F.
What is the InChIKey of 2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol?
The InChIKey is UBXYEKVTITVTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O2/c1-2-3-8(6-13,7-14)4-5-9(10,11)12/h13-14H,2-7H2,1H3.
What are the key properties of 2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol?
2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol has a molecular weight of 214.23 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-2-(3,3,3-trifluoropropyl)propane-1,3-diol is sourced from PubChem (CID 118362258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).