3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione

C15H12ClF3N2O2 — CID 20657570

IUPAC3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione
SMILESO=c1c2c(n(C(F)F)c(=O)n1-c1ccc(Cl)cc1F)CCCC2
InChIInChI=1S/C15H12ClF3N2O2/c16-8-5-6-12(10(17)7-8)20-13(22)9-3-1-2-4-11(9)21(14(18)19)15(20)23/h5-7,14H,1-4H2
InChIKeyCPQIDKFLILMQTQ-UHFFFAOYSA-N
MW344.72 g/mol
LogP3.07
Rot. Bonds2

About 3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione

3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione (PubChem CID 20657570) has the molecular formula C15H12ClF3N2O2 and a molecular weight of 344.72 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione
PubChem CID20657570
Molecular FormulaC15H12ClF3N2O2
Molecular Weight344.72 g/mol
Exact Mass344.05
IUPAC Name3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione
SMILESO=c1c2c(n(C(F)F)c(=O)n1-c1ccc(Cl)cc1F)CCCC2
InChIInChI=1S/C15H12ClF3N2O2/c16-8-5-6-12(10(17)7-8)20-13(22)9-3-1-2-4-11(9)21(14(18)19)15(20)23/h5-7,14H,1-4H2
InChIKeyCPQIDKFLILMQTQ-UHFFFAOYSA-N
XLogP3.07
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione (CID 20657570) is 3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione is O=c1c2c(n(C(F)F)c(=O)n1-c1ccc(Cl)cc1F)CCCC2.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione?
The InChIKey is CPQIDKFLILMQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O2/c16-8-5-6-12(10(17)7-8)20-13(22)9-3-1-2-4-11(9)21(14(18)19)15(20)23/h5-7,14H,1-4H2.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione?
3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione has a molecular weight of 344.72 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-1-(difluoromethyl)-5,6,7,8-tetrahydroquinazoline-2,4-dione is sourced from PubChem (CID 20657570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).