2-(3-butoxypropyl)-2-fluoropropane-1,3-diol

C10H21FO3 — CID 131968340

IUPAC2-(3-butoxypropyl)-2-fluoropropane-1,3-diol
SMILESCCCCOCCCC(F)(CO)CO
InChIInChI=1S/C10H21FO3/c1-2-3-6-14-7-4-5-10(11,8-12)9-13/h12-13H,2-9H2,1H3
InChIKeyWLRCESLSPBPNGJ-UHFFFAOYSA-N
MW208.27 g/mol
LogP1.28
Rot. Bonds9

About 2-(3-butoxypropyl)-2-fluoropropane-1,3-diol

2-(3-butoxypropyl)-2-fluoropropane-1,3-diol (PubChem CID 131968340) has the molecular formula C10H21FO3 and a molecular weight of 208.27 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-2-fluoropropane-1,3-diol.

Molecular Properties

Compound Name2-(3-butoxypropyl)-2-fluoropropane-1,3-diol
PubChem CID131968340
Molecular FormulaC10H21FO3
Molecular Weight208.27 g/mol
Exact Mass208.15
IUPAC Name2-(3-butoxypropyl)-2-fluoropropane-1,3-diol
SMILESCCCCOCCCC(F)(CO)CO
InChIInChI=1S/C10H21FO3/c1-2-3-6-14-7-4-5-10(11,8-12)9-13/h12-13H,2-9H2,1H3
InChIKeyWLRCESLSPBPNGJ-UHFFFAOYSA-N
XLogP1.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropyl)-2-fluoropropane-1,3-diol?
The IUPAC name of 2-(3-butoxypropyl)-2-fluoropropane-1,3-diol (CID 131968340) is 2-(3-butoxypropyl)-2-fluoropropane-1,3-diol.
What is the SMILES notation for 2-(3-butoxypropyl)-2-fluoropropane-1,3-diol?
The canonical SMILES for 2-(3-butoxypropyl)-2-fluoropropane-1,3-diol is CCCCOCCCC(F)(CO)CO.
What is the InChIKey of 2-(3-butoxypropyl)-2-fluoropropane-1,3-diol?
The InChIKey is WLRCESLSPBPNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21FO3/c1-2-3-6-14-7-4-5-10(11,8-12)9-13/h12-13H,2-9H2,1H3.
What are the key properties of 2-(3-butoxypropyl)-2-fluoropropane-1,3-diol?
2-(3-butoxypropyl)-2-fluoropropane-1,3-diol has a molecular weight of 208.27 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropyl)-2-fluoropropane-1,3-diol is sourced from PubChem (CID 131968340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).