tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate

C14H13F4NO3 — CID 135072984

IUPACtert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(F)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H13F4NO3/c1-13(2,3)22-12(21)19-9-5-4-7(14(16,17)18)6-8(9)10(15)11(19)20/h4-6,10H,1-3H3
InChIKeyFWFJLYZCQIPYFR-UHFFFAOYSA-N
MW319.25 g/mol
LogP4.00
Rot. Bonds

About tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate

tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate (PubChem CID 135072984) has the molecular formula C14H13F4NO3 and a molecular weight of 319.25 g/mol. Its IUPAC name is tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate
PubChem CID135072984
Molecular FormulaC14H13F4NO3
Molecular Weight319.25 g/mol
Exact Mass319.08
IUPAC Nametert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(F)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H13F4NO3/c1-13(2,3)22-12(21)19-9-5-4-7(14(16,17)18)6-8(9)10(15)11(19)20/h4-6,10H,1-3H3
InChIKeyFWFJLYZCQIPYFR-UHFFFAOYSA-N
XLogP4.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-oxo-3-[3-(trifluoromethyl)phenyl]-3H-indole-1-carboxylate
CID 164672807
tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 175968709
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-ethylsulfinyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 22735287
tert-butyl (3R)-5-fluoro-3-(2-methylphenyl)-2-oxo-3H-indole-1-carboxylate
CID 166807948
tert-butyl 3-(3,5-dimethylphenyl)-5-methyl-2-oxo-3H-indole-1-carboxylate
CID 139259427
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 154450579
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]methyl]-2-methyl-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 90885645
tert-butyl (3S)-3-(4-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indole-1-carboxylate
CID 11363145
1-bromo-3-fluoro-6-(trifluoromethyl)-3H-indol-2-one
CID 175733343

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate (CID 135072984) is tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(F)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate?
The InChIKey is FWFJLYZCQIPYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4NO3/c1-13(2,3)22-12(21)19-9-5-4-7(14(16,17)18)6-8(9)10(15)11(19)20/h4-6,10H,1-3H3.
What are the key properties of tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate?
tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate has a molecular weight of 319.25 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate is sourced from PubChem (CID 135072984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).