2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene

C13H17Cl2F — CID 112654030

IUPAC2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene
SMILESCC(C)(C)C(Cl)CCc1cccc(F)c1Cl
InChIInChI=1S/C13H17Cl2F/c1-13(2,3)11(14)8-7-9-5-4-6-10(16)12(9)15/h4-6,11H,7-8H2,1-3H3
InChIKeyQBDSUPSPUQSMHH-UHFFFAOYSA-N
MW263.18 g/mol
LogP5.07
Rot. Bonds3

About 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene

2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene (PubChem CID 112654030) has the molecular formula C13H17Cl2F and a molecular weight of 263.18 g/mol. Its IUPAC name is 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene
PubChem CID112654030
Molecular FormulaC13H17Cl2F
Molecular Weight263.18 g/mol
Exact Mass262.07
IUPAC Name2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene
SMILESCC(C)(C)C(Cl)CCc1cccc(F)c1Cl
InChIInChI=1S/C13H17Cl2F/c1-13(2,3)11(14)8-7-9-5-4-6-10(16)12(9)15/h4-6,11H,7-8H2,1-3H3
InChIKeyQBDSUPSPUQSMHH-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.18
LogP ≤ 55.07
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

2-chloro-1-(4-chlorohexyl)-3-fluorobenzene
CID 112654629
1-(3-chloro-4,4-dimethylpentyl)-2-fluoro-3-methoxybenzene
CID 82812107
1-(2-chloro-3-fluorophenyl)hexan-3-ol
CID 112654007
6-(2-chloro-3-fluorophenyl)-2-methylhexan-3-amine
CID 112654544
2-chloro-1-(2-chloroethyl)-3-fluorobenzene
CID 126973948
4-(2-chloro-3-fluorophenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 112654588
4-(2-chloro-3-fluorophenyl)-N-propylbutan-2-amine
CID 112652633
5-(3-chloro-4,4-dimethylpentyl)quinoline
CID 81222032
2-chloro-1-[(2-chloro-3-fluorophenyl)methyl]-3-fluorobenzene
CID 173100406
1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol
CID 115831221
1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 112652607
8-(3-chloro-4,4-dimethylpentyl)isoquinoline
CID 103140904

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene?
The IUPAC name of 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene (CID 112654030) is 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene.
What is the SMILES notation for 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene?
The canonical SMILES for 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene is CC(C)(C)C(Cl)CCc1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene?
The InChIKey is QBDSUPSPUQSMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F/c1-13(2,3)11(14)8-7-9-5-4-6-10(16)12(9)15/h4-6,11H,7-8H2,1-3H3.
What are the key properties of 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene?
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene has a molecular weight of 263.18 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene is sourced from PubChem (CID 112654030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).