4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one

C18H14F5N3O — CID 151568668

IUPAC4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1ccccc1-n1c(=O)nc(NCC(F)F)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H14F5N3O/c1-10-4-2-3-5-13(10)26-14-8-11(18(21,22)23)6-7-12(14)16(25-17(26)27)24-9-15(19)20/h2-8,15H,9H2,1H3,(H,24,25,27)
InChIKeyQDYVUDWCDOWFQN-UHFFFAOYSA-N
MW383.32 g/mol
LogP4.39
Rot. Bonds4

About 4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one

4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 151568668) has the molecular formula C18H14F5N3O and a molecular weight of 383.32 g/mol. Its IUPAC name is 4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
PubChem CID151568668
Molecular FormulaC18H14F5N3O
Molecular Weight383.32 g/mol
Exact Mass383.11
IUPAC Name4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1ccccc1-n1c(=O)nc(NCC(F)F)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H14F5N3O/c1-10-4-2-3-5-13(10)26-14-8-11(18(21,22)23)6-7-12(14)16(25-17(26)27)24-9-15(19)20/h2-8,15H,9H2,1H3,(H,24,25,27)
InChIKeyQDYVUDWCDOWFQN-UHFFFAOYSA-N
XLogP4.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (CID 151568668) is 4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is Cc1ccccc1-n1c(=O)nc(NCC(F)F)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is QDYVUDWCDOWFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5N3O/c1-10-4-2-3-5-13(10)26-14-8-11(18(21,22)23)6-7-12(14)16(25-17(26)27)24-9-15(19)20/h2-8,15H,9H2,1H3,(H,24,25,27).
What are the key properties of 4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 383.32 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylamino)-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 151568668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).