tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate

C24H38BrFO2 — CID 177029333

IUPACtert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate
SMILESCCCC(c1ccc(F)cc1C(Br)C(=O)OC(C)(C)C)C(C)(C)CCC(C)C
InChIInChI=1S/C24H38BrFO2/c1-9-10-20(24(7,8)14-13-16(2)3)18-12-11-17(26)15-19(18)21(25)22(27)28-23(4,5)6/h11-12,15-16,20-21H,9-10,13-14H2,1-8H3
InChIKeyPBGHMXLNQNRCMS-UHFFFAOYSA-N
MW457.47 g/mol
LogP7.95
Rot. Bonds9

About tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate

tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate (PubChem CID 177029333) has the molecular formula C24H38BrFO2 and a molecular weight of 457.47 g/mol. Its IUPAC name is tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate
PubChem CID177029333
Molecular FormulaC24H38BrFO2
Molecular Weight457.47 g/mol
Exact Mass456.20
IUPAC Nametert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate
SMILESCCCC(c1ccc(F)cc1C(Br)C(=O)OC(C)(C)C)C(C)(C)CCC(C)C
InChIInChI=1S/C24H38BrFO2/c1-9-10-20(24(7,8)14-13-16(2)3)18-12-11-17(26)15-19(18)21(25)22(27)28-23(4,5)6/h11-12,15-16,20-21H,9-10,13-14H2,1-8H3
InChIKeyPBGHMXLNQNRCMS-UHFFFAOYSA-N
XLogP7.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate
CID 146417593
tert-butyl (2R)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634963
tert-butyl (2S)-2-bromo-2-(3,5-difluorophenyl)acetate
CID 124634964
2-[1-bromo-2-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-1-(1-cyclobutyl-2-methoxyhexan-3-yl)-4-fluorobenzene
CID 177029532
1-(2-bromo-5-fluorophenyl)-4,4-dimethylpentan-1-amine
CID 115850151
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 58180376
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-pentan-2-ylacetamide
CID 78935876
tert-butyl 2-(2-bromo-4-pyridinyl)pentanoate
CID 118104955
tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride
CID 76853764
1-(2-ethyl-5-fluorophenyl)butan-1-amine
CID 55268868
tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate
CID 103917117
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate?
The IUPAC name of tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate (CID 177029333) is tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate is CCCC(c1ccc(F)cc1C(Br)C(=O)OC(C)(C)C)C(C)(C)CCC(C)C.
What is the InChIKey of tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate?
The InChIKey is PBGHMXLNQNRCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38BrFO2/c1-9-10-20(24(7,8)14-13-16(2)3)18-12-11-17(26)15-19(18)21(25)22(27)28-23(4,5)6/h11-12,15-16,20-21H,9-10,13-14H2,1-8H3.
What are the key properties of tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate?
tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate has a molecular weight of 457.47 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-2-[5-fluoro-2-(5,5,8-trimethylnonan-4-yl)phenyl]acetate is sourced from PubChem (CID 177029333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).