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

C15H15ClF3NO2 — CID 118084213

IUPACtert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCl)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H15ClF3NO2/c1-14(2,3)22-13(21)20-8-9(7-16)11-6-10(15(17,18)19)4-5-12(11)20/h4-6,8H,7H2,1-3H3
InChIKeyWULDSMOOPAWZTE-UHFFFAOYSA-N
MW333.74 g/mol
LogP5.18
Rot. Bonds1

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

tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate (PubChem CID 118084213) has the molecular formula C15H15ClF3NO2 and a molecular weight of 333.74 g/mol. Its IUPAC name is tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
PubChem CID118084213
Molecular FormulaC15H15ClF3NO2
Molecular Weight333.74 g/mol
Exact Mass333.07
IUPAC Nametert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCl)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C15H15ClF3NO2/c1-14(2,3)22-13(21)20-8-9(7-16)11-6-10(15(17,18)19)4-5-12(11)20/h4-6,8H,7H2,1-3H3
InChIKeyWULDSMOOPAWZTE-UHFFFAOYSA-N
XLogP5.18
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.74
LogP ≤ 55.18
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

tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate
CID 132508210
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
tert-butyl 3-(1-methylsulfanyloxyethyl)-6-(trifluoromethyl)indole-1-carboxylate
CID 163918963
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate
CID 100932933
tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
CID 18617754
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
tert-butyl 4,5-dichloro-3-(hydroxymethyl)indole-1-carboxylate
CID 150385498

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate (CID 118084213) is tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CCl)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is WULDSMOOPAWZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO2/c1-14(2,3)22-13(21)20-8-9(7-16)11-6-10(15(17,18)19)4-5-12(11)20/h4-6,8H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate?
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 333.74 g/mol, XLogP of 5.18, 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)-5-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 118084213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).