4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene

C13H17Br2FO — CID 114672165

IUPAC4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene
SMILESCC(C)(C)C(CBr)COc1cc(Br)ccc1F
InChIInChI=1S/C13H17Br2FO/c1-13(2,3)9(7-14)8-17-12-6-10(15)4-5-11(12)16/h4-6,9H,7-8H2,1-3H3
InChIKeyYCSLJRVQGFIRQP-UHFFFAOYSA-N
MW368.08 g/mol
LogP5.02
Rot. Bonds4

About 4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene

4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene (PubChem CID 114672165) has the molecular formula C13H17Br2FO and a molecular weight of 368.08 g/mol. Its IUPAC name is 4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene
PubChem CID114672165
Molecular FormulaC13H17Br2FO
Molecular Weight368.08 g/mol
Exact Mass365.96
IUPAC Name4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene
SMILESCC(C)(C)C(CBr)COc1cc(Br)ccc1F
InChIInChI=1S/C13H17Br2FO/c1-13(2,3)9(7-14)8-17-12-6-10(15)4-5-11(12)16/h4-6,9H,7-8H2,1-3H3
InChIKeyYCSLJRVQGFIRQP-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.08
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene
CID 65203647
3-(5-bromo-2-fluorophenoxy)-N-tert-butyl-2-methylpropan-1-amine
CID 114674448
1-(5-bromo-2-fluorophenoxy)-2-methylpropan-2-ol
CID 99716802
3-(5-bromo-2-fluorophenoxy)-2-methylpropane-1-thiol
CID 114677242
4-bromo-2-(3,3-dimethylbutoxy)-1-fluorobenzene
CID 114672544
2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 114677154
3-(5-bromo-2-fluorophenoxy)-N,2-dimethylpropan-1-amine
CID 114674436
methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
CID 114671584
2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 107102074
2-(5-bromo-2-fluorophenoxy)-1-phenylethanamine
CID 114673476
4-bromo-1-fluoro-2-(2-fluoroethoxy)benzene
CID 86627693
4-bromo-2-(ethoxymethoxy)-1-fluorobenzene
CID 114672897

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene?
The IUPAC name of 4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene (CID 114672165) is 4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene is CC(C)(C)C(CBr)COc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene?
The InChIKey is YCSLJRVQGFIRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2FO/c1-13(2,3)9(7-14)8-17-12-6-10(15)4-5-11(12)16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene?
4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene has a molecular weight of 368.08 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene is sourced from PubChem (CID 114672165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).