tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate

C14H14BrFN2O3 — CID 164842725

IUPACtert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(F)c(C(=O)CBr)ccc21
InChIInChI=1S/C14H14BrFN2O3/c1-14(2,3)21-13(20)18-10-5-4-8(11(19)6-15)12(16)9(10)7-17-18/h4-5,7H,6H2,1-3H3
InChIKeyASHARROTLIRFTQ-UHFFFAOYSA-N
MW357.18 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate

tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate (PubChem CID 164842725) has the molecular formula C14H14BrFN2O3 and a molecular weight of 357.18 g/mol. Its IUPAC name is tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate
PubChem CID164842725
Molecular FormulaC14H14BrFN2O3
Molecular Weight357.18 g/mol
Exact Mass356.02
IUPAC Nametert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c(F)c(C(=O)CBr)ccc21
InChIInChI=1S/C14H14BrFN2O3/c1-14(2,3)21-13(20)18-10-5-4-8(11(19)6-15)12(16)9(10)7-17-18/h4-5,7H,6H2,1-3H3
InChIKeyASHARROTLIRFTQ-UHFFFAOYSA-N
XLogP3.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(2-bromoacetyl)-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate
CID 164842700
tert-butyl 4-cyanoindazole-1-carboxylate
CID 67235988
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate
CID 164842730
tert-butyl 5-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-4-nitroindazole-1-carboxylate
CID 23134605
tert-butyl 4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]indazole-1-carboxylate
CID 168675109
tert-butyl 6-(trifluoromethylsulfonyloxy)indazole-1-carboxylate
CID 54533813
tert-butyl 4-bromo-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 59023088
ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate
CID 23134426
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate (CID 164842725) is tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c(F)c(C(=O)CBr)ccc21.
What is the InChIKey of tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate?
The InChIKey is ASHARROTLIRFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O3/c1-14(2,3)21-13(20)18-10-5-4-8(11(19)6-15)12(16)9(10)7-17-18/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate?
tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate has a molecular weight of 357.18 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-bromoacetyl)-4-fluoroindazole-1-carboxylate is sourced from PubChem (CID 164842725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).