tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate

C36H44Br2F3NO8 — CID 159420086

IUPACtert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate
SMILESCC(C)(C)OC(=O)NCCBr.CCCc1cc(F)cc(C(=O)O)c1.CCCc1cc(F)cc(C(=O)OC)c1.COC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H13FO2.C10H11FO2.C8H6BrFO2.C7H14BrNO2/c1-3-4-8-5-9(11(13)14-2)7-10(12)6-8;1-2-3-7-4-8(10(12)13)6-9(11)5-7;1-12-8(11)5-2-6(9)4-7(10)3-5;1-7(2,3)11-6(10)9-5-4-8/h5-7H,3-4H2,1-2H3;4-6H,2-3H2,1H3,(H,12,13);2-4H,1H3;4-5H2,1-3H3,(H,9,10)
InChIKeyLPQRDEXIUAZXSU-UHFFFAOYSA-N
MW835.55 g/mol
LogP9.32
Rot. Bonds9

About tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate

tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate (PubChem CID 159420086) has the molecular formula C36H44Br2F3NO8 and a molecular weight of 835.55 g/mol. Its IUPAC name is tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate.

Molecular Properties

Compound Nametert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate
PubChem CID159420086
Molecular FormulaC36H44Br2F3NO8
Molecular Weight835.55 g/mol
Exact Mass833.14
IUPAC Nametert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate
SMILESCC(C)(C)OC(=O)NCCBr.CCCc1cc(F)cc(C(=O)O)c1.CCCc1cc(F)cc(C(=O)OC)c1.COC(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C11H13FO2.C10H11FO2.C8H6BrFO2.C7H14BrNO2/c1-3-4-8-5-9(11(13)14-2)7-10(12)6-8;1-2-3-7-4-8(10(12)13)6-9(11)5-7;1-12-8(11)5-2-6(9)4-7(10)3-5;1-7(2,3)11-6(10)9-5-4-8/h5-7H,3-4H2,1-2H3;4-6H,2-3H2,1H3,(H,12,13);2-4H,1H3;4-5H2,1-3H3,(H,9,10)
InChIKeyLPQRDEXIUAZXSU-UHFFFAOYSA-N
XLogP9.32
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.55
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 121396817
tert-butyl N-(2-bromoethyl)carbamate;methane
CID 158621054
3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169468607
3-bromo-5-fluorobenzoic acid;3-bromo-5-fluoro-N-methoxy-N-methylbenzamide;N-methoxymethanamine
CID 159093782
3-[3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 126619985
tert-butyl 3-(aminomethyl)-5-fluorobenzoate
CID 90281909
(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide
CID 171374074
dimethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzene-1,3-dicarboxylate
CID 58604122
methyl 3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 146370807
methyl 3-(aminomethyl)-5-fluorobenzoate;hydrochloride
CID 129319989
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate?
The IUPAC name of tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate (CID 159420086) is tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate.
What is the SMILES notation for tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate?
The canonical SMILES for tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate is CC(C)(C)OC(=O)NCCBr.CCCc1cc(F)cc(C(=O)O)c1.CCCc1cc(F)cc(C(=O)OC)c1.COC(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate?
The InChIKey is LPQRDEXIUAZXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2.C10H11FO2.C8H6BrFO2.C7H14BrNO2/c1-3-4-8-5-9(11(13)14-2)7-10(12)6-8;1-2-3-7-4-8(10(12)13)6-9(11)5-7;1-12-8(11)5-2-6(9)4-7(10)3-5;1-7(2,3)11-6(10)9-5-4-8/h5-7H,3-4H2,1-2H3;4-6H,2-3H2,1H3,(H,12,13);2-4H,1H3;4-5H2,1-3H3,(H,9,10).
What are the key properties of tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate?
tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate has a molecular weight of 835.55 g/mol, XLogP of 9.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromoethyl)carbamate;3-fluoro-5-propylbenzoic acid;methyl 3-bromo-5-fluorobenzoate;methyl 3-fluoro-5-propylbenzoate is sourced from PubChem (CID 159420086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).