4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one

C14H7F9N2O — CID 135446520

IUPAC4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C14H7F9N2O/c15-11(16,12(17,18)13(19,20)14(21,22)23)8-6-9(26)25-10(24-8)7-4-2-1-3-5-7/h1-6H,(H,24,25,26)
InChIKeyKCZXOUCOUNFADI-UHFFFAOYSA-N
MW390.21 g/mol
LogP4.36
Rot. Bonds4

About 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one

4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one (PubChem CID 135446520) has the molecular formula C14H7F9N2O and a molecular weight of 390.21 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one
PubChem CID135446520
Molecular FormulaC14H7F9N2O
Molecular Weight390.21 g/mol
Exact Mass390.04
IUPAC Name4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccccc2)[nH]1
InChIInChI=1S/C14H7F9N2O/c15-11(16,12(17,18)13(19,20)14(21,22)23)8-6-9(26)25-10(24-8)7-4-2-1-3-5-7/h1-6H,(H,24,25,26)
InChIKeyKCZXOUCOUNFADI-UHFFFAOYSA-N
XLogP4.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one
CID 136852890
2,4-diphenyl-1H-pyrimidin-6-one
CID 135475560
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid
CID 148740046
2-(1,1,2,2,3,3,3-heptafluoropropyl)-4-phenylquinoline
CID 164677987
4-(5-fluoro-3-pyridinyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692272
2-phenyl-4-(1H-pyrrol-2-yl)-1H-pyrimidin-6-one
CID 136955770
2-(2-fluorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136740728
4-(2-fluorophenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692393
4-(3,4-dimethylphenyl)-2-phenyl-1H-pyrimidin-6-one
CID 136692457
4-phenoxy-2-phenyl-1H-pyrimidin-6-one
CID 13185841
2-(2,6-dichloro-4-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135794340
2-naphthalen-2-yl-4-phenyl-1H-pyrimidin-6-one
CID 135932128

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one (CID 135446520) is 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one is O=c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is KCZXOUCOUNFADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F9N2O/c15-11(16,12(17,18)13(19,20)14(21,22)23)8-6-9(26)25-10(24-8)7-4-2-1-3-5-7/h1-6H,(H,24,25,26).
What are the key properties of 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one?
4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 390.21 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135446520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).