(4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C14H11F5N2O — CID 6451134

IUPAC(4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(F)c(F)c2[C@@](/C=C/C2CC2)(C(F)(F)F)N1
InChIInChI=1S/C14H11F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-7H,1-2H2,(H2,20,21,22)/b6-5+/t13-/m0/s1
InChIKeyJUCDJPCFPITYRP-GFUIURDCSA-N
MW318.25 g/mol
LogP3.82
Rot. Bonds2

About (4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

(4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 6451134) has the molecular formula C14H11F5N2O and a molecular weight of 318.25 g/mol. Its IUPAC name is (4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID6451134
Molecular FormulaC14H11F5N2O
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name(4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(F)c(F)c2[C@@](/C=C/C2CC2)(C(F)(F)F)N1
InChIInChI=1S/C14H11F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-7H,1-2H2,(H2,20,21,22)/b6-5+/t13-/m0/s1
InChIKeyJUCDJPCFPITYRP-GFUIURDCSA-N
XLogP3.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of (4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 6451134) is (4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is O=C1Nc2ccc(F)c(F)c2[C@@](/C=C/C2CC2)(C(F)(F)F)N1.
What is the InChIKey of (4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is JUCDJPCFPITYRP-GFUIURDCSA-N. The full InChI is InChI=1S/C14H11F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-7H,1-2H2,(H2,20,21,22)/b6-5+/t13-/m0/s1.
What are the key properties of (4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
(4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 318.25 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E)-2-cyclopropylethenyl]-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 6451134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).