4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline

C12H13ClF4N2O — CID 103473539

IUPAC4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline
SMILESFC(F)C(F)(F)COCc1nc(Cl)c2c(n1)CCCC2
InChIInChI=1S/C12H13ClF4N2O/c13-10-7-3-1-2-4-8(7)18-9(19-10)5-20-6-12(16,17)11(14)15/h11H,1-6H2
InChIKeyIYBPPKPHIHHLGN-UHFFFAOYSA-N
MW312.69 g/mol
LogP3.43
Rot. Bonds5

About 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline

4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline (PubChem CID 103473539) has the molecular formula C12H13ClF4N2O and a molecular weight of 312.69 g/mol. Its IUPAC name is 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline
PubChem CID103473539
Molecular FormulaC12H13ClF4N2O
Molecular Weight312.69 g/mol
Exact Mass312.07
IUPAC Name4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline
SMILESFC(F)C(F)(F)COCc1nc(Cl)c2c(n1)CCCC2
InChIInChI=1S/C12H13ClF4N2O/c13-10-7-3-1-2-4-8(7)18-9(19-10)5-20-6-12(16,17)11(14)15/h11H,1-6H2
InChIKeyIYBPPKPHIHHLGN-UHFFFAOYSA-N
XLogP3.43
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.69
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline (CID 103473539) is 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline is FC(F)C(F)(F)COCc1nc(Cl)c2c(n1)CCCC2.
What is the InChIKey of 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline?
The InChIKey is IYBPPKPHIHHLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF4N2O/c13-10-7-3-1-2-4-8(7)18-9(19-10)5-20-6-12(16,17)11(14)15/h11H,1-6H2.
What are the key properties of 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline?
4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline has a molecular weight of 312.69 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 103473539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).