2,2-difluoropyrimidine-1-carboxylic acid

C5H4F2N2O2 — CID 174866534

IUPAC2,2-difluoropyrimidine-1-carboxylic acid
SMILESO=C(O)N1C=CC=NC1(F)F
InChIInChI=1S/C5H4F2N2O2/c6-5(7)8-2-1-3-9(5)4(10)11/h1-3H,(H,10,11)
InChIKeyMKFFPBUSLAHUAX-UHFFFAOYSA-N
MW162.10 g/mol
LogP1.11
Rot. Bonds

About 2,2-difluoropyrimidine-1-carboxylic acid

2,2-difluoropyrimidine-1-carboxylic acid (PubChem CID 174866534) has the molecular formula C5H4F2N2O2 and a molecular weight of 162.10 g/mol. Its IUPAC name is 2,2-difluoropyrimidine-1-carboxylic acid.

Molecular Properties

Compound Name2,2-difluoropyrimidine-1-carboxylic acid
PubChem CID174866534
Molecular FormulaC5H4F2N2O2
Molecular Weight162.10 g/mol
Exact Mass162.02
IUPAC Name2,2-difluoropyrimidine-1-carboxylic acid
SMILESO=C(O)N1C=CC=NC1(F)F
InChIInChI=1S/C5H4F2N2O2/c6-5(7)8-2-1-3-9(5)4(10)11/h1-3H,(H,10,11)
InChIKeyMKFFPBUSLAHUAX-UHFFFAOYSA-N
XLogP1.11
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.10
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropyrimidine-1-carboxylic acid?
The IUPAC name of 2,2-difluoropyrimidine-1-carboxylic acid (CID 174866534) is 2,2-difluoropyrimidine-1-carboxylic acid.
What is the SMILES notation for 2,2-difluoropyrimidine-1-carboxylic acid?
The canonical SMILES for 2,2-difluoropyrimidine-1-carboxylic acid is O=C(O)N1C=CC=NC1(F)F.
What is the InChIKey of 2,2-difluoropyrimidine-1-carboxylic acid?
The InChIKey is MKFFPBUSLAHUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O2/c6-5(7)8-2-1-3-9(5)4(10)11/h1-3H,(H,10,11).
What are the key properties of 2,2-difluoropyrimidine-1-carboxylic acid?
2,2-difluoropyrimidine-1-carboxylic acid has a molecular weight of 162.10 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropyrimidine-1-carboxylic acid is sourced from PubChem (CID 174866534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).