2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate

C12H12F3NO2 — CID 43217740

IUPAC2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate
SMILESCC1Cc2ccccc2N1C(=O)OCC(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-8-6-9-4-2-3-5-10(9)16(8)11(17)18-7-12(13,14)15/h2-5,8H,6-7H2,1H3
InChIKeyCDXGUKRZWRWUDQ-UHFFFAOYSA-N
MW259.23 g/mol
LogP3.14
Rot. Bonds1

About 2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate

2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate (PubChem CID 43217740) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate
PubChem CID43217740
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate
SMILESCC1Cc2ccccc2N1C(=O)OCC(F)(F)F
InChIInChI=1S/C12H12F3NO2/c1-8-6-9-4-2-3-5-10(9)16(8)11(17)18-7-12(13,14)15/h2-5,8H,6-7H2,1H3
InChIKeyCDXGUKRZWRWUDQ-UHFFFAOYSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
CID 64685929
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
2,2,2-trifluoroethyl 2-hydroxy-2-methyl-3,4-dihydroquinoline-1-carboxylate
CID 141060040
3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
(4-tert-butylphenyl)-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 42065881
1-(2-methyl-2,3-dihydroindol-1-yl)-3-[4-(trifluoromethyl)anilino]propan-1-one
CID 109040861
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
1-(2-methyl-2,3-dihydroindol-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
CID 109040701
N-(2-chloroacetyl)-2-methyl-2,3-dihydroindole-1-carboxamide
CID 43146117
tert-butyl N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]carbamate
CID 51217085
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-fluorobenzoate
CID 18776805

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate (CID 43217740) is 2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate is CC1Cc2ccccc2N1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate?
The InChIKey is CDXGUKRZWRWUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-8-6-9-4-2-3-5-10(9)16(8)11(17)18-7-12(13,14)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate?
2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate has a molecular weight of 259.23 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-methyl-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 43217740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).