2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene

C13H17BrClF — CID 103051402

IUPAC2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene
SMILESCC(C)C(C)(CBr)Cc1cc(Cl)ccc1F
InChIInChI=1S/C13H17BrClF/c1-9(2)13(3,8-14)7-10-6-11(15)4-5-12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyHOAXMSKHUUMGCP-UHFFFAOYSA-N
MW307.63 g/mol
LogP5.08
Rot. Bonds4

About 2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene

2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene (PubChem CID 103051402) has the molecular formula C13H17BrClF and a molecular weight of 307.63 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene
PubChem CID103051402
Molecular FormulaC13H17BrClF
Molecular Weight307.63 g/mol
Exact Mass306.02
IUPAC Name2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene
SMILESCC(C)C(C)(CBr)Cc1cc(Cl)ccc1F
InChIInChI=1S/C13H17BrClF/c1-9(2)13(3,8-14)7-10-6-11(15)4-5-12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyHOAXMSKHUUMGCP-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.63
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene
CID 114862097
4-chloro-2-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1-fluorobenzene
CID 103051481
4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 103051801
7-[2-(bromomethyl)-2,3-dimethylbutyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 113403801
4-[2-(bromomethyl)-2,3-dimethylbutyl]-3-chloropyridine
CID 83152349
2-[(2,5-difluorophenyl)methyl]-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 83151781
4-bromo-2-[3-bromo-2-(bromomethyl)-2-methylpropyl]-1-fluorobenzene
CID 79453032
2-(3-bromo-2,2-dimethylpropyl)-1,4-difluorobenzene
CID 66047963
2-(3-bromo-2,2-dimethylpropyl)-1,4-dichlorobenzene
CID 66048184
3-(5-chloro-2-fluorophenyl)-2-hydroxy-2-methylpropanal
CID 103047679
1-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)propan-2-ol
CID 103047472
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457308

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene?
The IUPAC name of 2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene (CID 103051402) is 2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene?
The canonical SMILES for 2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene is CC(C)C(C)(CBr)Cc1cc(Cl)ccc1F.
What is the InChIKey of 2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene?
The InChIKey is HOAXMSKHUUMGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF/c1-9(2)13(3,8-14)7-10-6-11(15)4-5-12(10)16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene?
2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene has a molecular weight of 307.63 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2,3-dimethylbutyl]-4-chloro-1-fluorobenzene is sourced from PubChem (CID 103051402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).