tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate

C17H18ClF4NO2 — CID 153403255

IUPACtert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C(F)C(CCl)C(F)(F)F)cc2ccccc21
InChIInChI=1S/C17H18ClF4NO2/c1-16(2,3)25-15(24)23-12-7-5-4-6-10(12)8-13(23)14(19)11(9-18)17(20,21)22/h4-8,11,14H,9H2,1-3H3
InChIKeyGNNQYKIUFDZHBB-UHFFFAOYSA-N
MW379.78 g/mol
LogP5.85
Rot. Bonds3

About tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate

tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate (PubChem CID 153403255) has the molecular formula C17H18ClF4NO2 and a molecular weight of 379.78 g/mol. Its IUPAC name is tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate
PubChem CID153403255
Molecular FormulaC17H18ClF4NO2
Molecular Weight379.78 g/mol
Exact Mass379.10
IUPAC Nametert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(C(F)C(CCl)C(F)(F)F)cc2ccccc21
InChIInChI=1S/C17H18ClF4NO2/c1-16(2,3)25-15(24)23-12-7-5-4-6-10(12)8-13(23)14(19)11(9-18)17(20,21)22/h4-8,11,14H,9H2,1-3H3
InChIKeyGNNQYKIUFDZHBB-UHFFFAOYSA-N
XLogP5.85
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.78
LogP ≤ 55.85
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate (CID 153403255) is tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1c(C(F)C(CCl)C(F)(F)F)cc2ccccc21.
What is the InChIKey of tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate?
The InChIKey is GNNQYKIUFDZHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF4NO2/c1-16(2,3)25-15(24)23-12-7-5-4-6-10(12)8-13(23)14(19)11(9-18)17(20,21)22/h4-8,11,14H,9H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate?
tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate has a molecular weight of 379.78 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate is sourced from PubChem (CID 153403255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).