(3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate

C11H12F2O3 — CID 174831828

IUPAC(3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H12F2O3/c1-3-6(2)11(15)16-7-4-8(12)10(14)9(13)5-7/h4-6,14H,3H2,1-2H3
InChIKeyKDUSYBDPNLKEEG-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.62
Rot. Bonds3

About (3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate

(3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate (PubChem CID 174831828) has the molecular formula C11H12F2O3 and a molecular weight of 230.21 g/mol. Its IUPAC name is (3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate.

Molecular Properties

Compound Name(3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate
PubChem CID174831828
Molecular FormulaC11H12F2O3
Molecular Weight230.21 g/mol
Exact Mass230.08
IUPAC Name(3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1cc(F)c(O)c(F)c1
InChIInChI=1S/C11H12F2O3/c1-3-6(2)11(15)16-7-4-8(12)10(14)9(13)5-7/h4-6,14H,3H2,1-2H3
InChIKeyKDUSYBDPNLKEEG-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate?
The IUPAC name of (3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate (CID 174831828) is (3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate.
What is the SMILES notation for (3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate?
The canonical SMILES for (3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate is CCC(C)C(=O)Oc1cc(F)c(O)c(F)c1.
What is the InChIKey of (3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate?
The InChIKey is KDUSYBDPNLKEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2O3/c1-3-6(2)11(15)16-7-4-8(12)10(14)9(13)5-7/h4-6,14H,3H2,1-2H3.
What are the key properties of (3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate?
(3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate has a molecular weight of 230.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate is sourced from PubChem (CID 174831828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).