4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene

C13H17BrClF — CID 64718322

IUPAC4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene
SMILESCC(Cl)CC(C)(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H17BrClF/c1-9(15)7-13(2,3)8-10-4-5-11(14)6-12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyFYGWRODZHVSGJK-UHFFFAOYSA-N
MW307.63 g/mol
LogP5.17
Rot. Bonds4

About 4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene

4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene (PubChem CID 64718322) has the molecular formula C13H17BrClF and a molecular weight of 307.63 g/mol. Its IUPAC name is 4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene
PubChem CID64718322
Molecular FormulaC13H17BrClF
Molecular Weight307.63 g/mol
Exact Mass306.02
IUPAC Name4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene
SMILESCC(Cl)CC(C)(C)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H17BrClF/c1-9(15)7-13(2,3)8-10-4-5-11(14)6-12(10)16/h4-6,9H,7-8H2,1-3H3
InChIKeyFYGWRODZHVSGJK-UHFFFAOYSA-N
XLogP5.17
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 ≤ 55.17
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

3-(4-bromo-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 62726356
1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene
CID 102620544
3-(4-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-amine
CID 112565168
2-[(4-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 83149989
1-(4-bromo-2-fluorophenyl)-2-(4-bromophenyl)propan-2-amine
CID 55187150
N-[4-(4-bromo-2-fluorophenyl)-3,3-dimethylbutyl]cyclopropanamine
CID 81023434
5-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 111467997
5-(4-chloro-2-fluorophenyl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 114860071
1-(4-bromo-2-fluorophenyl)-2-(4-fluorophenyl)propan-2-amine
CID 55096347
2-[(4-bromo-2-fluorophenyl)methyl]-2-methylpentan-1-amine
CID 62723295
1-(4-bromo-2-fluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 66040311
4-bromo-1-(2-tert-butylsulfinylethyl)-2-fluorobenzene
CID 167642800

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene?
The IUPAC name of 4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene (CID 64718322) is 4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene is CC(Cl)CC(C)(C)Cc1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene?
The InChIKey is FYGWRODZHVSGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF/c1-9(15)7-13(2,3)8-10-4-5-11(14)6-12(10)16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene?
4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene has a molecular weight of 307.63 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-chloro-2,2-dimethylpentyl)-2-fluorobenzene is sourced from PubChem (CID 64718322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).