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

C13H9F7N2O2 — CID 7358604

IUPACethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate
SMILESCCOC(=O)[C@@]1(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)/t11-/m0/s1
InChIKeyLZZLEHQPBMSDDZ-NSHDSACASA-N
MW358.21 g/mol
LogP3.53
Rot. Bonds2

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

ethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate (PubChem CID 7358604) has the molecular formula C13H9F7N2O2 and a molecular weight of 358.21 g/mol. Its IUPAC name is ethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate
PubChem CID7358604
Molecular FormulaC13H9F7N2O2
Molecular Weight358.21 g/mol
Exact Mass358.06
IUPAC Nameethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate
SMILESCCOC(=O)[C@@]1(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)/t11-/m0/s1
InChIKeyLZZLEHQPBMSDDZ-NSHDSACASA-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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Related Compounds

ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate
CID 5125055
CID 102143970
CID 102143970
ethyl 3,3,3-trifluoro-2-(4-fluorophenoxy)-2-(trifluoromethyl)propanoate
CID 13384233
ethyl 7-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224642
(3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one
CID 102435621
ethyl 1-(1-cyclopropyl-5-fluorobenzimidazol-2-yl)cyclopropane-1-carboxylate
CID 79480035
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
ethyl 4-(4-methylphenyl)-2-(trifluoromethyl)-1,3-oxazine-2-carboxylate
CID 102339770
ethyl 2-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
CID 154253887
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylate
CID 79472477
diethyl (2R,3R,5S,6R)-4-(4-fluorophenyl)-2,6-dihydroxy-2,6-bis(trifluoromethyl)piperidine-3,5-dicarboxylate
CID 124768054

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate?
The IUPAC name of ethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate (CID 7358604) is ethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate.
What is the SMILES notation for ethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate?
The canonical SMILES for ethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate is CCOC(=O)[C@@]1(C(F)(F)F)N=C(C(F)(F)F)Nc2ccc(F)cc21.
What is the InChIKey of ethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate?
The InChIKey is LZZLEHQPBMSDDZ-NSHDSACASA-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)/t11-/m0/s1.
What are the key properties of ethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate?
ethyl (4S)-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 (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate is sourced from PubChem (CID 7358604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).