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

C13H17Cl2F — CID 63460741

IUPAC2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene
SMILESCC(C)(C)C(Cl)CCc1ccc(F)cc1Cl
InChIInChI=1S/C13H17Cl2F/c1-13(2,3)12(15)7-5-9-4-6-10(16)8-11(9)14/h4,6,8,12H,5,7H2,1-3H3
InChIKeySHQJZUIPEKQRNV-UHFFFAOYSA-N
MW263.18 g/mol
LogP5.07
Rot. Bonds3

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

2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene (PubChem CID 63460741) 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)-4-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene
PubChem CID63460741
Molecular FormulaC13H17Cl2F
Molecular Weight263.18 g/mol
Exact Mass262.07
IUPAC Name2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene
SMILESCC(C)(C)C(Cl)CCc1ccc(F)cc1Cl
InChIInChI=1S/C13H17Cl2F/c1-13(2,3)12(15)7-5-9-4-6-10(16)8-11(9)14/h4,6,8,12H,5,7H2,1-3H3
InChIKeySHQJZUIPEKQRNV-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-chloroheptyl)-4-fluorobenzene
CID 64516631
6-(2-chloro-4-fluorophenyl)-2-methylhexan-3-amine
CID 64505816
1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene
CID 64506305
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene
CID 112654030
1-(3-bromo-4-methoxybutyl)-2-chloro-4-fluorobenzene
CID 62321153
1-(3-chloro-4,4-dimethylpentyl)-2,4-dimethylbenzene
CID 64508226
N-[2-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 115626035
4-(2-chloro-4-fluorophenyl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 64665030
1-(2-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 65146783
2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene
CID 63472643
1-chloro-2-(3-chlorobutyl)-4-fluorobenzene
CID 105395959
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 28586559

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene?
The IUPAC name of 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene (CID 63460741) is 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene.
What is the SMILES notation for 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene?
The canonical SMILES for 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene is CC(C)(C)C(Cl)CCc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene?
The InChIKey is SHQJZUIPEKQRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F/c1-13(2,3)12(15)7-5-9-4-6-10(16)8-11(9)14/h4,6,8,12H,5,7H2,1-3H3.
What are the key properties of 2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene?
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-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)-4-fluorobenzene is sourced from PubChem (CID 63460741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).