methyl 4-(difluoromethyl)benzoate

C9H8F2O2 — CID 22262108

IUPACmethyl 4-(difluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)F)cc1
InChIInChI=1S/C9H8F2O2/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5,8H,1H3
InChIKeyCTUNEFJJWFAGEP-UHFFFAOYSA-N
MW186.16 g/mol
LogP2.41
Rot. Bonds2

About methyl 4-(difluoromethyl)benzoate

methyl 4-(difluoromethyl)benzoate (PubChem CID 22262108) has the molecular formula C9H8F2O2 and a molecular weight of 186.16 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)benzoate
PubChem CID22262108
Molecular FormulaC9H8F2O2
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namemethyl 4-(difluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)F)cc1
InChIInChI=1S/C9H8F2O2/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5,8H,1H3
InChIKeyCTUNEFJJWFAGEP-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)benzoate?
The IUPAC name of methyl 4-(difluoromethyl)benzoate (CID 22262108) is methyl 4-(difluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(difluoromethyl)benzoate?
The canonical SMILES for methyl 4-(difluoromethyl)benzoate is COC(=O)c1ccc(C(F)F)cc1.
What is the InChIKey of methyl 4-(difluoromethyl)benzoate?
The InChIKey is CTUNEFJJWFAGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2O2/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5,8H,1H3.
What are the key properties of methyl 4-(difluoromethyl)benzoate?
methyl 4-(difluoromethyl)benzoate has a molecular weight of 186.16 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethyl)benzoate is sourced from PubChem (CID 22262108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).