2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

C18H8F10N2O — CID 168552892

IUPAC2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C18H8F10N2O/c19-15(20,17(24,25)18(26,27)28)11-7-8(5-6-10(11)16(21,22)23)13-29-12-4-2-1-3-9(12)14(31)30-13/h1-7H,(H,29,30,31)
InChIKeyAEOREXLJMXAWNJ-UHFFFAOYSA-N
MW458.26 g/mol
LogP5.90
Rot. Bonds3

About 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (PubChem CID 168552892) has the molecular formula C18H8F10N2O and a molecular weight of 458.26 g/mol. Its IUPAC name is 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
PubChem CID168552892
Molecular FormulaC18H8F10N2O
Molecular Weight458.26 g/mol
Exact Mass458.05
IUPAC Name2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C18H8F10N2O/c19-15(20,17(24,25)18(26,27)28)11-7-8(5-6-10(11)16(21,22)23)13-29-12-4-2-1-3-9(12)14(31)30-13/h1-7H,(H,29,30,31)
InChIKeyAEOREXLJMXAWNJ-UHFFFAOYSA-N
XLogP5.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.26
LogP ≤ 55.90
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-[2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 135597700
2-[5-chloro-2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168550858
2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one
CID 168553277
2-(3,5-dichlorophenyl)-3H-quinazolin-4-one
CID 168550718
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-[4-(3,5-dichlorophenyl)phenyl]-3H-quinazolin-4-one
CID 168551464
2-[2-bromo-6-fluoro-3-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168552940
2-(4-tert-butylphenyl)-3H-quinazolin-4-one
CID 135443955
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
2-(4-oxo-3H-quinazolin-6-yl)-3H-quinazolin-4-one
CID 168553315
2-(3-pyrimidin-2-ylphenyl)-3H-quinazolin-4-one
CID 168553073
2-(3-thiophen-2-ylphenyl)-3H-quinazolin-4-one
CID 168551596

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one (CID 168552892) is 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)c(C(F)(F)C(F)(F)C(F)(F)F)c2)nc2ccccc12.
What is the InChIKey of 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is AEOREXLJMXAWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F10N2O/c19-15(20,17(24,25)18(26,27)28)11-7-8(5-6-10(11)16(21,22)23)13-29-12-4-2-1-3-9(12)14(31)30-13/h1-7H,(H,29,30,31).
What are the key properties of 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one?
2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 458.26 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168552892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).