tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate

C13H23BrF3NO3 — CID 114774784

IUPACtert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CBr)OCCCC(F)(F)F
InChIInChI=1S/C13H23BrF3NO3/c1-11(2,3)21-10(19)18-9-12(4,8-14)20-7-5-6-13(15,16)17/h5-9H2,1-4H3,(H,18,19)
InChIKeyKIKIYLCUXIDERZ-UHFFFAOYSA-N
MW378.23 g/mol
LogP4.02
Rot. Bonds7

About tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate

tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate (PubChem CID 114774784) has the molecular formula C13H23BrF3NO3 and a molecular weight of 378.23 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
PubChem CID114774784
Molecular FormulaC13H23BrF3NO3
Molecular Weight378.23 g/mol
Exact Mass377.08
IUPAC Nametert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CBr)OCCCC(F)(F)F
InChIInChI=1S/C13H23BrF3NO3/c1-11(2,3)21-10(19)18-9-12(4,8-14)20-7-5-6-13(15,16)17/h5-9H2,1-4H3,(H,18,19)
InChIKeyKIKIYLCUXIDERZ-UHFFFAOYSA-N
XLogP4.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate
CID 114772777
tert-butyl N-(2,2-difluoro-3-oxobutyl)carbamate
CID 129292881
tert-butyl N-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate
CID 165489441
tert-butyl N-[3-(3-bromo-2,2-dimethylpropoxy)-2,2-dimethylpropyl]carbamate
CID 147498058
tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate
CID 114774602
tert-butyl N-(3-cyclopropyl-2,2-difluoro-3-oxopropyl)carbamate
CID 165471431
tert-butyl N-[3-bromo-2-(1,3-dimethoxypropan-2-yloxy)-2-methylpropyl]carbamate
CID 165489237
tert-butyl N-[3-bromo-2-[(2-fluorophenyl)methoxy]-2-methylpropyl]carbamate
CID 104969698
tert-butyl N-[3-bromo-2-[(2-tert-butylcyclopropyl)methoxy]-2-methylpropyl]carbamate
CID 165489760
tert-butyl N-(bromomethyl)carbamate
CID 20614913
2,2-difluoro-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 178200641
2-fluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142350592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate (CID 114774784) is tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate is CC(C)(C)OC(=O)NCC(C)(CBr)OCCCC(F)(F)F.
What is the InChIKey of tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate?
The InChIKey is KIKIYLCUXIDERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrF3NO3/c1-11(2,3)21-10(19)18-9-12(4,8-14)20-7-5-6-13(15,16)17/h5-9H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate?
tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate has a molecular weight of 378.23 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate is sourced from PubChem (CID 114774784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).