2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid

C12H8F2N2O2 — CID 151396435

IUPAC2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc(C(F)F)cc2)n1
InChIInChI=1S/C12H8F2N2O2/c13-10(14)7-1-3-8(4-2-7)11-15-6-5-9(16-11)12(17)18/h1-6,10H,(H,17,18)
InChIKeyOVOBSZYWHWLQOK-UHFFFAOYSA-N
MW250.20 g/mol
LogP2.78
Rot. Bonds3

About 2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid

2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid (PubChem CID 151396435) has the molecular formula C12H8F2N2O2 and a molecular weight of 250.20 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid
PubChem CID151396435
Molecular FormulaC12H8F2N2O2
Molecular Weight250.20 g/mol
Exact Mass250.06
IUPAC Name2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc(C(F)F)cc2)n1
InChIInChI=1S/C12H8F2N2O2/c13-10(14)7-1-3-8(4-2-7)11-15-6-5-9(16-11)12(17)18/h1-6,10H,(H,17,18)
InChIKeyOVOBSZYWHWLQOK-UHFFFAOYSA-N
XLogP2.78
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid (CID 151396435) is 2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccc(C(F)F)cc2)n1.
What is the InChIKey of 2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is OVOBSZYWHWLQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O2/c13-10(14)7-1-3-8(4-2-7)11-15-6-5-9(16-11)12(17)18/h1-6,10H,(H,17,18).
What are the key properties of 2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid?
2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 250.20 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 151396435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).