difluoromethyl 2-pyrimidin-4-ylbenzoate

C12H8F2N2O2 — CID 154928192

IUPACdifluoromethyl 2-pyrimidin-4-ylbenzoate
SMILESO=C(OC(F)F)c1ccccc1-c1ccncn1
InChIInChI=1S/C12H8F2N2O2/c13-12(14)18-11(17)9-4-2-1-3-8(9)10-5-6-15-7-16-10/h1-7,12H
InChIKeyFLPSFLKQNFRVLJ-UHFFFAOYSA-N
MW250.20 g/mol
LogP2.52
Rot. Bonds3

About difluoromethyl 2-pyrimidin-4-ylbenzoate

difluoromethyl 2-pyrimidin-4-ylbenzoate (PubChem CID 154928192) has the molecular formula C12H8F2N2O2 and a molecular weight of 250.20 g/mol. Its IUPAC name is difluoromethyl 2-pyrimidin-4-ylbenzoate.

Molecular Properties

Compound Namedifluoromethyl 2-pyrimidin-4-ylbenzoate
PubChem CID154928192
Molecular FormulaC12H8F2N2O2
Molecular Weight250.20 g/mol
Exact Mass250.06
IUPAC Namedifluoromethyl 2-pyrimidin-4-ylbenzoate
SMILESO=C(OC(F)F)c1ccccc1-c1ccncn1
InChIInChI=1S/C12H8F2N2O2/c13-12(14)18-11(17)9-4-2-1-3-8(9)10-5-6-15-7-16-10/h1-7,12H
InChIKeyFLPSFLKQNFRVLJ-UHFFFAOYSA-N
XLogP2.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of difluoromethyl 2-pyrimidin-4-ylbenzoate?
The IUPAC name of difluoromethyl 2-pyrimidin-4-ylbenzoate (CID 154928192) is difluoromethyl 2-pyrimidin-4-ylbenzoate.
What is the SMILES notation for difluoromethyl 2-pyrimidin-4-ylbenzoate?
The canonical SMILES for difluoromethyl 2-pyrimidin-4-ylbenzoate is O=C(OC(F)F)c1ccccc1-c1ccncn1.
What is the InChIKey of difluoromethyl 2-pyrimidin-4-ylbenzoate?
The InChIKey is FLPSFLKQNFRVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O2/c13-12(14)18-11(17)9-4-2-1-3-8(9)10-5-6-15-7-16-10/h1-7,12H.
What are the key properties of difluoromethyl 2-pyrimidin-4-ylbenzoate?
difluoromethyl 2-pyrimidin-4-ylbenzoate has a molecular weight of 250.20 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 2-pyrimidin-4-ylbenzoate is sourced from PubChem (CID 154928192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).