6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide

C8H4F7N3O — CID 87166877

IUPAC6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(C(F)(F)C(F)(F)C(F)(F)F)ncn1
InChIInChI=1S/C8H4F7N3O/c9-6(10,7(11,12)8(13,14)15)4-1-3(5(16)19)17-2-18-4/h1-2H,(H2,16,19)
InChIKeyRAOXSZAHZRGSFD-UHFFFAOYSA-N
MW291.13 g/mol
LogP1.86
Rot. Bonds3

About 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide

6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide (PubChem CID 87166877) has the molecular formula C8H4F7N3O and a molecular weight of 291.13 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide
PubChem CID87166877
Molecular FormulaC8H4F7N3O
Molecular Weight291.13 g/mol
Exact Mass291.02
IUPAC Name6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(C(F)(F)C(F)(F)C(F)(F)F)ncn1
InChIInChI=1S/C8H4F7N3O/c9-6(10,7(11,12)8(13,14)15)4-1-3(5(16)19)17-2-18-4/h1-2H,(H2,16,19)
InChIKeyRAOXSZAHZRGSFD-UHFFFAOYSA-N
XLogP1.86
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(Trifluoromethyl)pyrimidin-4-yl]ethanone
CID 83877335
2-Methyl-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 90880210
2,6-Bis(trifluoromethyl)pyrimidine-4-carboxamide
CID 91163579
6-(Trifluoromethyl)pyrimidine-4-carboxamide
CID 91216586
6-(Difluoromethyl)pyrimidine-4-carboxamide
CID 91226965
2-Methoxy-6-(trifluoromethyl)pyrimidine-4-carboxamide
CID 91528833
2-Cyclopropyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidine-4-carboxamide
CID 91540193
6-(fluoromethyl)-N-methoxy-N-methyl pyrimidine-4-carboxamide
CID 121393950
1-(6-(Fluoromethyl)pyrimidin-4-yl)ethanone
CID 121395183
4,4,4-Trifluoro-1-(pyrimidin-4-yl)butane-1,3-dione
CID 123234405
6-(1,1,2,2,2-Pentafluoroethyl)pyrimidine-4-carboxamide
CID 123304881
4,4-Dimethyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pentane-1,3-dione
CID 123369115

Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide (CID 87166877) is 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide is NC(=O)c1cc(C(F)(F)C(F)(F)C(F)(F)F)ncn1.
What is the InChIKey of 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide?
The InChIKey is RAOXSZAHZRGSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F7N3O/c9-6(10,7(11,12)8(13,14)15)4-1-3(5(16)19)17-2-18-4/h1-2H,(H2,16,19).
What are the key properties of 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide?
6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide has a molecular weight of 291.13 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,3-heptafluoropropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 87166877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).