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

C13H17Cl2F — CID 102620544

IUPAC1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene
SMILESCC(Cl)CC(C)(C)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H17Cl2F/c1-9(14)7-13(2,3)8-10-6-11(16)4-5-12(10)15/h4-6,9H,7-8H2,1-3H3
InChIKeyOCNTYJPKTZFCMX-UHFFFAOYSA-N
MW263.18 g/mol
LogP5.07
Rot. Bonds4

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

1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene (PubChem CID 102620544) has the molecular formula C13H17Cl2F and a molecular weight of 263.18 g/mol. Its IUPAC name is 1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene
PubChem CID102620544
Molecular FormulaC13H17Cl2F
Molecular Weight263.18 g/mol
Exact Mass262.07
IUPAC Name1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene
SMILESCC(Cl)CC(C)(C)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H17Cl2F/c1-9(14)7-13(2,3)8-10-6-11(16)4-5-12(10)15/h4-6,9H,7-8H2,1-3H3
InChIKeyOCNTYJPKTZFCMX-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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

1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene
CID 64717266
1-chloro-2-(3-chlorobutyl)-4-fluorobenzene
CID 105395959
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 102620150
1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene
CID 102621280
5-(2-chloro-4-fluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 64717449
2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
CID 102616919
4-[1-(2-chloro-5-fluorophenyl)-2-hydroxypropan-2-yl]phenol
CID 102617435
1-(2-chloro-5-fluorophenyl)-2-methyl-3-phenylpropan-2-amine
CID 102617543
1-(2-chloro-5-fluorophenyl)-3,4-dimethylpentan-2-ol
CID 102623136
1-(2-chloro-5-fluorophenyl)-3-methylbutane-2,3-diol
CID 103449198
N-[(2-chloro-5-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461305
5-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-ol
CID 114349443

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene?
The IUPAC name of 1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene (CID 102620544) is 1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene.
What is the SMILES notation for 1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene?
The canonical SMILES for 1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene is CC(Cl)CC(C)(C)Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene?
The InChIKey is OCNTYJPKTZFCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F/c1-9(14)7-13(2,3)8-10-6-11(16)4-5-12(10)15/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene?
1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene has a molecular weight of 263.18 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene is sourced from PubChem (CID 102620544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).