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

C13H17BrClF — CID 64717266

IUPAC1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene
SMILESCC(Br)CC(C)(C)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17BrClF/c1-9(14)7-13(2,3)8-10-4-5-11(16)6-12(10)15/h4-6,9H,7-8H2,1-3H3
InChIKeyQCVNUEWPMCNXIV-UHFFFAOYSA-N
MW307.63 g/mol
LogP5.22
Rot. Bonds4

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

1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene (PubChem CID 64717266) has the molecular formula C13H17BrClF and a molecular weight of 307.63 g/mol. Its IUPAC name is 1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene.

Molecular Properties

Compound Name1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene
PubChem CID64717266
Molecular FormulaC13H17BrClF
Molecular Weight307.63 g/mol
Exact Mass306.02
IUPAC Name1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene
SMILESCC(Br)CC(C)(C)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17BrClF/c1-9(14)7-13(2,3)8-10-4-5-11(16)6-12(10)15/h4-6,9H,7-8H2,1-3H3
InChIKeyQCVNUEWPMCNXIV-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
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

5-(2-chloro-4-fluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 64717449
1-(2-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 65146783
1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene
CID 102620544
5-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 64715292
5-(2-bromo-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 64716995
1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 63890430
5-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-ol
CID 114349443
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene
CID 64506305
1-(2-chloro-4-fluorophenyl)-2-methyl-3-(methylamino)propan-2-ol
CID 66039362
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 28586559
1-(2-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-2-methylpropan-2-ol
CID 114832677

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene?
The IUPAC name of 1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene (CID 64717266) is 1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene.
What is the SMILES notation for 1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene?
The canonical SMILES for 1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene is CC(Br)CC(C)(C)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene?
The InChIKey is QCVNUEWPMCNXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF/c1-9(14)7-13(2,3)8-10-4-5-11(16)6-12(10)15/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene?
1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene has a molecular weight of 307.63 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene is sourced from PubChem (CID 64717266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).