3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole

C13H16F3N — CID 106986085

IUPAC3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole
SMILESCC(C)(C)C1CNc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H16F3N/c1-12(2,3)10-7-17-11-5-4-8(6-9(10)11)13(14,15)16/h4-6,10,17H,7H2,1-3H3
InChIKeyDUHBSOXLDMZWEI-UHFFFAOYSA-N
MW243.27 g/mol
LogP4.26
Rot. Bonds

About 3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole

3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole (PubChem CID 106986085) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole
PubChem CID106986085
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole
SMILESCC(C)(C)C1CNc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H16F3N/c1-12(2,3)10-7-17-11-5-4-8(6-9(10)11)13(14,15)16/h4-6,10,17H,7H2,1-3H3
InChIKeyDUHBSOXLDMZWEI-UHFFFAOYSA-N
XLogP4.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(1,1-difluoroethyl)-5-fluoro-2,3-dihydro-1H-indole
CID 84669875
3-butan-2-yl-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106986061
3-(2-methylcyclopentyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106985958
N-methyl-1-[5-(trifluoromethyl)-2,3-dihydro-1H-indol-3-yl]propan-2-amine
CID 117201677
3-(2-methylpentyl)-5-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 106986184
6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-ol
CID 23160669
6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine
CID 22735273
2-(methoxymethyl)-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 113324376
2-propan-2-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoxaline
CID 115502366
[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-yl]methanol
CID 22735329
3-propan-2-yl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 63386100
2-(5-chloro-2,3-dihydro-1H-indol-3-yl)propan-2-ol
CID 117202115

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole?
The IUPAC name of 3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole (CID 106986085) is 3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole.
What is the SMILES notation for 3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole?
The canonical SMILES for 3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole is CC(C)(C)C1CNc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole?
The InChIKey is DUHBSOXLDMZWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-12(2,3)10-7-17-11-5-4-8(6-9(10)11)13(14,15)16/h4-6,10,17H,7H2,1-3H3.
What are the key properties of 3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole?
3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole has a molecular weight of 243.27 g/mol, XLogP of 4.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(trifluoromethyl)-2,3-dihydro-1H-indole is sourced from PubChem (CID 106986085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).