tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate

C14H15ClFNO2 — CID 129269210

IUPACtert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CCl)cc2c(F)cccc21
InChIInChI=1S/C14H15ClFNO2/c1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17/h4-7H,8H2,1-3H3
InChIKeyFHLDDKLODNDQRL-UHFFFAOYSA-N
MW283.73 g/mol
LogP4.30
Rot. Bonds1

About tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate

tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate (PubChem CID 129269210) has the molecular formula C14H15ClFNO2 and a molecular weight of 283.73 g/mol. Its IUPAC name is tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate
PubChem CID129269210
Molecular FormulaC14H15ClFNO2
Molecular Weight283.73 g/mol
Exact Mass283.08
IUPAC Nametert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CCl)cc2c(F)cccc21
InChIInChI=1S/C14H15ClFNO2/c1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17/h4-7H,8H2,1-3H3
InChIKeyFHLDDKLODNDQRL-UHFFFAOYSA-N
XLogP4.30
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 54.30
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

9-(chloroacetyl)-9H-carbazole
CID 1812039
1-(tert-Butoxycarbonyl)indole-2-boronic Acid (contains varying amounts of Anhydride)
CID 2773302
1-(Tert-butoxycarbonyl)indole
CID 3532980
N-Boc-2-indolyldimethylsilanol
CID 12130895
9H-Carbazole-9-carboxylic acid, ethyl ester
CID 3746009
tert-Butyl 2-phenyl-1H-indole-1-carboxylate
CID 11098366
N-Acetyl-2-methyl-indole
CID 524513
tert-butyl 2-bromo-1H-indole-1-carboxylate
CID 12179158
1-(tert-Butoxycarbonyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole
CID 12130890
Potassium [1-(tert-Butoxycarbonyl)-1H-indole-2-yl]trifluoroborate
CID 23664789
5-Fluoro-1H-indole-2-boronic acid, N-BOC protected
CID 2763292
6-Methyl-1H-indole-2-boronic acid, N-BOC protected
CID 3537674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate (CID 129269210) is tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1c(CCl)cc2c(F)cccc21.
What is the InChIKey of tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate?
The InChIKey is FHLDDKLODNDQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO2/c1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate?
tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate has a molecular weight of 283.73 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(chloromethyl)-4-fluoroindole-1-carboxylate is sourced from PubChem (CID 129269210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).