ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate

C13H9F7N2O2 — CID 5125055

IUPACethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(F)cc21
InChIInChI=1S/C13H9F7N2O2/c1-2-24-10(23)11(13(18,19)20)7-5-6(14)3-4-8(7)21-9(22-11)12(15,16)17/h3-5H,2H2,1H3,(H,21,22)
InChIKeyLZZLEHQPBMSDDZ-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.53
Rot. Bonds2

About ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate

ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate (PubChem CID 5125055) has the molecular formula C13H9F7N2O2 and a molecular weight of 358.21 g/mol. Its IUPAC name is ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate
PubChem CID5125055
Molecular FormulaC13H9F7N2O2
Molecular Weight358.21 g/mol
Exact Mass358.06
IUPAC Nameethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate
SMILESCCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(F)cc21
InChIInChI=1S/C13H9F7N2O2/c1-2-24-10(23)11(13(18,19)20)7-5-6(14)3-4-8(7)21-9(22-11)12(15,16)17/h3-5H,2H2,1H3,(H,21,22)
InChIKeyLZZLEHQPBMSDDZ-UHFFFAOYSA-N
XLogP3.53
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate?
The IUPAC name of ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate (CID 5125055) is ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate?
The canonical SMILES for ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate is CCOC(=O)C1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(F)cc21.
What is the InChIKey of ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate?
The InChIKey is LZZLEHQPBMSDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F7N2O2/c1-2-24-10(23)11(13(18,19)20)7-5-6(14)3-4-8(7)21-9(22-11)12(15,16)17/h3-5H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate?
ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate has a molecular weight of 358.21 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate is sourced from PubChem (CID 5125055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).