4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline

C12H15ClF2N2O — CID 103146687

IUPAC4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline
SMILESFC(F)COCCc1nc(Cl)c2c(n1)CCCC2
InChIInChI=1S/C12H15ClF2N2O/c13-12-8-3-1-2-4-9(8)16-11(17-12)5-6-18-7-10(14)15/h10H,1-7H2
InChIKeyITSFSMIHRMDARC-UHFFFAOYSA-N
MW276.71 g/mol
LogP2.83
Rot. Bonds5

About 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline

4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline (PubChem CID 103146687) has the molecular formula C12H15ClF2N2O and a molecular weight of 276.71 g/mol. Its IUPAC name is 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline
PubChem CID103146687
Molecular FormulaC12H15ClF2N2O
Molecular Weight276.71 g/mol
Exact Mass276.08
IUPAC Name4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline
SMILESFC(F)COCCc1nc(Cl)c2c(n1)CCCC2
InChIInChI=1S/C12H15ClF2N2O/c13-12-8-3-1-2-4-9(8)16-11(17-12)5-6-18-7-10(14)15/h10H,1-7H2
InChIKeyITSFSMIHRMDARC-UHFFFAOYSA-N
XLogP2.83
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.71
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline (CID 103146687) is 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline is FC(F)COCCc1nc(Cl)c2c(n1)CCCC2.
What is the InChIKey of 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline?
The InChIKey is ITSFSMIHRMDARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2O/c13-12-8-3-1-2-4-9(8)16-11(17-12)5-6-18-7-10(14)15/h10H,1-7H2.
What are the key properties of 4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline?
4-chloro-2-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline has a molecular weight of 276.71 g/mol, XLogP of 2.83, 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-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 103146687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).