4,4-difluoro-1H-pyrimidine;hydrochloride

C4H5ClF2N2 — CID 66850003

IUPAC4,4-difluoro-1H-pyrimidine;hydrochloride
SMILESCl.FC1(F)C=CNC=N1
InChIInChI=1S/C4H4F2N2.ClH/c5-4(6)1-2-7-3-8-4;/h1-3H,(H,7,8);1H
InChIKeyFEDPFVZBWYBGPH-UHFFFAOYSA-N
MW154.55 g/mol
LogP1.15
Rot. Bonds

About 4,4-difluoro-1H-pyrimidine;hydrochloride

4,4-difluoro-1H-pyrimidine;hydrochloride (PubChem CID 66850003) has the molecular formula C4H5ClF2N2 and a molecular weight of 154.55 g/mol. Its IUPAC name is 4,4-difluoro-1H-pyrimidine;hydrochloride.

Molecular Properties

Compound Name4,4-difluoro-1H-pyrimidine;hydrochloride
PubChem CID66850003
Molecular FormulaC4H5ClF2N2
Molecular Weight154.55 g/mol
Exact Mass154.01
IUPAC Name4,4-difluoro-1H-pyrimidine;hydrochloride
SMILESCl.FC1(F)C=CNC=N1
InChIInChI=1S/C4H4F2N2.ClH/c5-4(6)1-2-7-3-8-4;/h1-3H,(H,7,8);1H
InChIKeyFEDPFVZBWYBGPH-UHFFFAOYSA-N
XLogP1.15
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.55
LogP ≤ 51.15
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

1,4-Dihydropyrimidine
CID 5248048
4,6-Difluoro-1,4-dihydropyrimidine
CID 21259053
4-chloro-2,4-difluoro-1H-pyrimidine
CID 21667414
4,4-difluoro-1H-pyrimidine
CID 66850004
4-chloro-4-(trifluoromethyl)-1H-pyrimidine
CID 67830041
2-Fluoro-1,4-dihydropyrimidine
CID 89428894
2-Chloro-4-(trifluoromethyl)-1,4-dihydropyrimidine
CID 118618033
4-(Trifluoromethyl)-1,4-dihydropyrimidine
CID 123790456
6-Fluoro-1,4-dihydropyrimidine
CID 130243578
4,4,6-trifluoro-1H-pyrimidine
CID 151055236
2-(Trifluoromethyl)-1,4-dihydropyrimidine
CID 164033996
N'-methyl-N-[(E)-3,3,3-trifluoroprop-1-enyl]carbamimidoyl chloride
CID 170129674

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1H-pyrimidine;hydrochloride?
The IUPAC name of 4,4-difluoro-1H-pyrimidine;hydrochloride (CID 66850003) is 4,4-difluoro-1H-pyrimidine;hydrochloride.
What is the SMILES notation for 4,4-difluoro-1H-pyrimidine;hydrochloride?
The canonical SMILES for 4,4-difluoro-1H-pyrimidine;hydrochloride is Cl.FC1(F)C=CNC=N1.
What is the InChIKey of 4,4-difluoro-1H-pyrimidine;hydrochloride?
The InChIKey is FEDPFVZBWYBGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2N2.ClH/c5-4(6)1-2-7-3-8-4;/h1-3H,(H,7,8);1H.
What are the key properties of 4,4-difluoro-1H-pyrimidine;hydrochloride?
4,4-difluoro-1H-pyrimidine;hydrochloride has a molecular weight of 154.55 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1H-pyrimidine;hydrochloride is sourced from PubChem (CID 66850003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).