1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene

C13H17Cl2F — CID 102621280

IUPAC1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene
SMILESCCC(CC)(CCl)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H17Cl2F/c1-3-13(4-2,9-14)8-10-7-11(16)5-6-12(10)15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyMOPMRPISJCJXGK-UHFFFAOYSA-N
MW263.18 g/mol
LogP5.07
Rot. Bonds5

About 1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene

1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene (PubChem CID 102621280) has the molecular formula C13H17Cl2F and a molecular weight of 263.18 g/mol. Its IUPAC name is 1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene
PubChem CID102621280
Molecular FormulaC13H17Cl2F
Molecular Weight263.18 g/mol
Exact Mass262.07
IUPAC Name1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene
SMILESCCC(CC)(CCl)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H17Cl2F/c1-3-13(4-2,9-14)8-10-7-11(16)5-6-12(10)15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyMOPMRPISJCJXGK-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
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-[2,2-bis(bromomethyl)pentyl]-1-chloro-4-fluorobenzene
CID 102621604
2-[(2-chloro-5-fluorophenyl)methyl]-N,2-diethylhexan-1-amine
CID 102619893
2-[2,2-bis(chloromethyl)pentyl]-4-fluoro-1-methylbenzene
CID 105376114
2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
CID 102616919
2-[2,2-bis(bromomethyl)butyl]-1,4-difluorobenzene
CID 79455392
1-[2,2-bis(chloromethyl)butyl]-2,4-dichlorobenzene
CID 79447331
1-(2-chloro-5-fluorophenyl)-2-(methoxymethyl)butan-2-ol
CID 102617315
2-[(2-chloro-5-fluorophenyl)methyl]-2-phenylbutan-1-ol
CID 102621164
2-[(2,5-difluorophenyl)methyl]-2-ethylbutan-1-ol
CID 66059134
1-chloro-2-(4-chloro-2,2-dimethylpentyl)-4-fluorobenzene
CID 102620544
1-[2-(chloromethyl)-2-ethylbutyl]-2-methoxybenzene
CID 66036060
4-[1-(2-chloro-5-fluorophenyl)-2-hydroxypropan-2-yl]phenol
CID 102617435

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene?
The IUPAC name of 1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene (CID 102621280) is 1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene?
The canonical SMILES for 1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene is CCC(CC)(CCl)Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene?
The InChIKey is MOPMRPISJCJXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F/c1-3-13(4-2,9-14)8-10-7-11(16)5-6-12(10)15/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene?
1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene has a molecular weight of 263.18 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-(chloromethyl)-2-ethylbutyl]-4-fluorobenzene is sourced from PubChem (CID 102621280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).