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

C13H17Br2FO — CID 65203647

IUPAC1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene
SMILESCC(C)(C)C(CBr)COc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17Br2FO/c1-13(2,3)9(7-14)8-17-10-4-5-11(15)12(16)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyXRDBASSLSRHFPM-UHFFFAOYSA-N
MW368.08 g/mol
LogP5.02
Rot. Bonds4

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

1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene (PubChem CID 65203647) has the molecular formula C13H17Br2FO and a molecular weight of 368.08 g/mol. Its IUPAC name is 1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene
PubChem CID65203647
Molecular FormulaC13H17Br2FO
Molecular Weight368.08 g/mol
Exact Mass365.96
IUPAC Name1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene
SMILESCC(C)(C)C(CBr)COc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17Br2FO/c1-13(2,3)9(7-14)8-17-10-4-5-11(15)12(16)6-10/h4-6,9H,7-8H2,1-3H3
InChIKeyXRDBASSLSRHFPM-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene
CID 114672165
1-bromo-4-(2,2-difluoroethoxy)-2-fluorobenzene
CID 65203003
3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene
CID 103289405
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene
CID 65016574
3-(4-bromo-3-fluorophenoxy)-N-tert-butyl-2-methylpropan-1-amine
CID 65201280
1-bromo-4-(3-bromo-2-phenylpropoxy)-2-fluorobenzene
CID 65203700
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene
CID 65014860
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
(2R)-3-(4-bromo-3-fluorophenoxy)-2-methylpropane-1,2-diol
CID 129250594
2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 82726566
2-(4-bromo-3-fluorophenoxy)-1-phenylethanamine
CID 65203757
5-(4-bromo-3-fluorophenoxy)-2,2-dimethylpentan-1-amine
CID 65256229

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene (CID 65203647) is 1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene is CC(C)(C)C(CBr)COc1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene?
The InChIKey is XRDBASSLSRHFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2FO/c1-13(2,3)9(7-14)8-17-10-4-5-11(15)12(16)6-10/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene?
1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-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 1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene is sourced from PubChem (CID 65203647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).