2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride

C5H5ClF2N2O2 — CID 174866533

IUPAC2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)N1C=CC=NC1(F)F
InChIInChI=1S/C5H4F2N2O2.ClH/c6-5(7)8-2-1-3-9(5)4(10)11;/h1-3H,(H,10,11);1H
InChIKeyIXGIJTSHCPGKGL-UHFFFAOYSA-N
MW198.56 g/mol
LogP1.54
Rot. Bonds

About 2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride

2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride (PubChem CID 174866533) has the molecular formula C5H5ClF2N2O2 and a molecular weight of 198.56 g/mol. Its IUPAC name is 2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride
PubChem CID174866533
Molecular FormulaC5H5ClF2N2O2
Molecular Weight198.56 g/mol
Exact Mass198.00
IUPAC Name2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)N1C=CC=NC1(F)F
InChIInChI=1S/C5H4F2N2O2.ClH/c6-5(7)8-2-1-3-9(5)4(10)11;/h1-3H,(H,10,11);1H
InChIKeyIXGIJTSHCPGKGL-UHFFFAOYSA-N
XLogP1.54
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.56
LogP ≤ 51.54
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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Related Compounds

N-pyrimidylcarboxylic acid
CID 21894605
2H-pyrimidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 135314210
2H-pyrimidine-1-carbaldehyde;2,2,2-trifluoroacetic acid
CID 174663638
2H-pyrimidine-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 175863815
1-(Difluoromethyl)pyrimidin-2-one
CID 116618343
trifluoromethyl 2H-pyrimidine-1-carboxylate
CID 162572446
2,2-Difluoropyrimidine-1-carboxylic acid
CID 174866534
(2S)-2-bromo-2H-pyrimidine-1-carboxylic acid
CID 67486900
2-amino-2H-pyrimidine-1-carboxylic acid
CID 68547370
(2S)-2-chloro-2H-pyrimidine-1-carboxylic acid
CID 68790243
2-chloro-2H-pyrimidine-1-carboxylic acid
CID 77553924
2H-pyrimidine-1-carboxylic acid;hydrochloride
CID 139533604

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride?
The IUPAC name of 2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride (CID 174866533) is 2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride?
The canonical SMILES for 2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride is Cl.O=C(O)N1C=CC=NC1(F)F.
What is the InChIKey of 2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride?
The InChIKey is IXGIJTSHCPGKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O2.ClH/c6-5(7)8-2-1-3-9(5)4(10)11;/h1-3H,(H,10,11);1H.
What are the key properties of 2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride?
2,2-difluoropyrimidine-1-carboxylic acid;hydrochloride has a molecular weight of 198.56 g/mol, XLogP of 1.54, 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;hydrochloride is sourced from PubChem (CID 174866533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).