(3-methylphenyl) 2,2-difluoroacetate

C9H8F2O2 — CID 130767148

IUPAC(3-methylphenyl) 2,2-difluoroacetate
SMILESCc1cccc(OC(=O)C(F)F)c1
InChIInChI=1S/C9H8F2O2/c1-6-3-2-4-7(5-6)13-9(12)8(10)11/h2-5,8H,1H3
InChIKeyJRAIQZADAFQPSS-UHFFFAOYSA-N
MW186.16 g/mol
LogP2.17
Rot. Bonds2

About (3-methylphenyl) 2,2-difluoroacetate

(3-methylphenyl) 2,2-difluoroacetate (PubChem CID 130767148) has the molecular formula C9H8F2O2 and a molecular weight of 186.16 g/mol. Its IUPAC name is (3-methylphenyl) 2,2-difluoroacetate.

Molecular Properties

Compound Name(3-methylphenyl) 2,2-difluoroacetate
PubChem CID130767148
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(3-methylphenyl) 2,2-difluoroacetate
SMILESCc1cccc(OC(=O)C(F)F)c1
InChIInChI=1S/C9H8F2O2/c1-6-3-2-4-7(5-6)13-9(12)8(10)11/h2-5,8H,1H3
InChIKeyJRAIQZADAFQPSS-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylphenyl) 2,2-difluoroacetate?
The IUPAC name of (3-methylphenyl) 2,2-difluoroacetate (CID 130767148) is (3-methylphenyl) 2,2-difluoroacetate.
What is the SMILES notation for (3-methylphenyl) 2,2-difluoroacetate?
The canonical SMILES for (3-methylphenyl) 2,2-difluoroacetate is Cc1cccc(OC(=O)C(F)F)c1.
What is the InChIKey of (3-methylphenyl) 2,2-difluoroacetate?
The InChIKey is JRAIQZADAFQPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2/c1-6-3-2-4-7(5-6)13-9(12)8(10)11/h2-5,8H,1H3.
What are the key properties of (3-methylphenyl) 2,2-difluoroacetate?
(3-methylphenyl) 2,2-difluoroacetate has a molecular weight of 186.16 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2,2-difluoroacetate is sourced from PubChem (CID 130767148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).