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

C6H11F3O2 — CID 14985211

IUPAC2-(3,3,3-trifluoropropyl)propane-1,3-diol
SMILESOCC(CO)CCC(F)(F)F
InChIInChI=1S/C6H11F3O2/c7-6(8,9)2-1-5(3-10)4-11/h5,10-11H,1-4H2
InChIKeyPMASLVOTEVYMOQ-UHFFFAOYSA-N
MW172.15 g/mol
LogP0.93
Rot. Bonds4

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

2-(3,3,3-trifluoropropyl)propane-1,3-diol (PubChem CID 14985211) has the molecular formula C6H11F3O2 and a molecular weight of 172.15 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)propane-1,3-diol
PubChem CID14985211
Molecular FormulaC6H11F3O2
Molecular Weight172.15 g/mol
Exact Mass172.07
IUPAC Name2-(3,3,3-trifluoropropyl)propane-1,3-diol
SMILESOCC(CO)CCC(F)(F)F
InChIInChI=1S/C6H11F3O2/c7-6(8,9)2-1-5(3-10)4-11/h5,10-11H,1-4H2
InChIKeyPMASLVOTEVYMOQ-UHFFFAOYSA-N
XLogP0.93
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)propane-1,3-diol?
The IUPAC name of 2-(3,3,3-trifluoropropyl)propane-1,3-diol (CID 14985211) is 2-(3,3,3-trifluoropropyl)propane-1,3-diol.
What is the SMILES notation for 2-(3,3,3-trifluoropropyl)propane-1,3-diol?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)propane-1,3-diol is OCC(CO)CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)propane-1,3-diol?
The InChIKey is PMASLVOTEVYMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O2/c7-6(8,9)2-1-5(3-10)4-11/h5,10-11H,1-4H2.
What are the key properties of 2-(3,3,3-trifluoropropyl)propane-1,3-diol?
2-(3,3,3-trifluoropropyl)propane-1,3-diol has a molecular weight of 172.15 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)propane-1,3-diol is sourced from PubChem (CID 14985211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).