tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate

C13H14BrClFNO3 — CID 164842730

IUPACtert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)CBr)c(F)c1Cl
InChIInChI=1S/C13H14BrClFNO3/c1-13(2,3)20-12(19)17-8-5-4-7(9(18)6-14)11(16)10(8)15/h4-5H,6H2,1-3H3,(H,17,19)
InChIKeyIVCIXBODJNEBLL-UHFFFAOYSA-N
MW366.61 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate

tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate (PubChem CID 164842730) has the molecular formula C13H14BrClFNO3 and a molecular weight of 366.61 g/mol. Its IUPAC name is tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate
PubChem CID164842730
Molecular FormulaC13H14BrClFNO3
Molecular Weight366.61 g/mol
Exact Mass364.98
IUPAC Nametert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)CBr)c(F)c1Cl
InChIInChI=1S/C13H14BrClFNO3/c1-13(2,3)20-12(19)17-8-5-4-7(9(18)6-14)11(16)10(8)15/h4-5H,6H2,1-3H3,(H,17,19)
InChIKeyIVCIXBODJNEBLL-UHFFFAOYSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate
CID 164842667
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
tert-butyl N-[3-chloro-4-(2,2-difluoroethyl)-2-fluorophenyl]carbamate
CID 166539698
2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-[4-(2-bromoacetyl)-2-(trifluoromethoxy)phenyl]carbamate
CID 164842628
tert-butyl N-(2-amino-4-bromo-3-fluorophenyl)carbamate
CID 142620655
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 130755266

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate (CID 164842730) is tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)CBr)c(F)c1Cl.
What is the InChIKey of tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate?
The InChIKey is IVCIXBODJNEBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFNO3/c1-13(2,3)20-12(19)17-8-5-4-7(9(18)6-14)11(16)10(8)15/h4-5H,6H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate?
tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate has a molecular weight of 366.61 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate is sourced from PubChem (CID 164842730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).