tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate

C16H17ClF3NO2 — CID 118086174

IUPACtert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate
SMILESCc1c(CCl)c2cc(C(F)(F)F)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H17ClF3NO2/c1-9-12(8-17)11-7-10(16(18,19)20)5-6-13(11)21(9)14(22)23-15(2,3)4/h5-7H,8H2,1-4H3
InChIKeyKLQXPVSJEMQULP-UHFFFAOYSA-N
MW347.76 g/mol
LogP5.49
Rot. Bonds1

About tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate

tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate (PubChem CID 118086174) has the molecular formula C16H17ClF3NO2 and a molecular weight of 347.76 g/mol. Its IUPAC name is tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate
PubChem CID118086174
Molecular FormulaC16H17ClF3NO2
Molecular Weight347.76 g/mol
Exact Mass347.09
IUPAC Nametert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate
SMILESCc1c(CCl)c2cc(C(F)(F)F)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C16H17ClF3NO2/c1-9-12(8-17)11-7-10(16(18,19)20)5-6-13(11)21(9)14(22)23-15(2,3)4/h5-7H,8H2,1-4H3
InChIKeyKLQXPVSJEMQULP-UHFFFAOYSA-N
XLogP5.49
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.76
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-methyl-9H-carbazole-9-carboxylate
CID 10354902
2-Chloro-1-(3-methyl-1,2,3,4-tetrahydro-carbazol-9-yl)-ethanone
CID 3155450
tert-Butyl 2-phenyl-1H-indole-1-carboxylate
CID 11098366
1-(tert-Butoxycarbonyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole
CID 12130890
Potassium [1-(tert-Butoxycarbonyl)-1H-indole-2-yl]trifluoroborate
CID 23664789
1-Boc-5-methylindole-2-boronic acid
CID 3863265
tert-butyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
CID 67148908
tert-butyl 2-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate
CID 132343814
tert-Butyl 2-(4-fluorophenyl)-1H-indole-1-carboxylate
CID 11602041
Tert-butyl 5-fluoro-2-methylindole-1-carboxylate
CID 21874620
N-boc-2-trifluoromethylindole
CID 51351062
tert-Butyl 5-(trifluoromethyl)-1H-indole-1-carboxylate
CID 74788396

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate (CID 118086174) is tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate is Cc1c(CCl)c2cc(C(F)(F)F)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is KLQXPVSJEMQULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3NO2/c1-9-12(8-17)11-7-10(16(18,19)20)5-6-13(11)21(9)14(22)23-15(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate?
tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 347.76 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(chloromethyl)-2-methyl-5-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 118086174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).