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

C16H9F5N2O — CID 168553277

IUPAC2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccccc2C(F)(F)C(F)(F)F)nc2ccccc12
InChIInChI=1S/C16H9F5N2O/c17-15(18,16(19,20)21)11-7-3-1-5-9(11)13-22-12-8-4-2-6-10(12)14(24)23-13/h1-8H,(H,22,23,24)
InChIKeyPHBLPQXPMVXPKQ-UHFFFAOYSA-N
MW340.25 g/mol
LogP4.24
Rot. Bonds2

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

2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one (PubChem CID 168553277) has the molecular formula C16H9F5N2O and a molecular weight of 340.25 g/mol. Its IUPAC name is 2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one
PubChem CID168553277
Molecular FormulaC16H9F5N2O
Molecular Weight340.25 g/mol
Exact Mass340.06
IUPAC Name2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccccc2C(F)(F)C(F)(F)F)nc2ccccc12
InChIInChI=1S/C16H9F5N2O/c17-15(18,16(19,20)21)11-7-3-1-5-9(11)13-22-12-8-4-2-6-10(12)14(24)23-13/h1-8H,(H,22,23,24)
InChIKeyPHBLPQXPMVXPKQ-UHFFFAOYSA-N
XLogP4.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 54.24
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-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-naphthalen-1-yl-3H-quinazolin-4-one
CID 135437423
2-[5-chloro-2-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168550858
2-[2-(trifluoromethyl)-1H-benzimidazol-4-yl]-3H-quinazolin-4-one
CID 168553191
2-[3-(trifluoromethyl)-1-benzothiophen-4-yl]-3H-quinazolin-4-one
CID 168552920
2-(3-chloro-2-fluorophenyl)-3H-quinazolin-4-one
CID 168511648
2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
CID 168552892
2-[4-fluoro-2-(trifluoromethoxy)phenyl]-3H-quinazolin-4-one
CID 168552407
2-[2-(2,2-difluoroethoxy)phenyl]-3H-quinazolin-4-one
CID 168552669
2-(2-cyclopropylphenyl)-3H-quinazolin-4-one
CID 168551670
2-amino-3-(4-oxo-3H-quinazolin-2-yl)benzoic acid
CID 162513899

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one (CID 168553277) is 2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one is O=c1[nH]c(-c2ccccc2C(F)(F)C(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one?
The InChIKey is PHBLPQXPMVXPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2O/c17-15(18,16(19,20)21)11-7-3-1-5-9(11)13-22-12-8-4-2-6-10(12)14(24)23-13/h1-8H,(H,22,23,24).
What are the key properties of 2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one?
2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one has a molecular weight of 340.25 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]-3H-quinazolin-4-one is sourced from PubChem (CID 168553277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).