4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene

C12H15Cl2F — CID 103050578

IUPAC4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene
SMILESCC(Cl)CC(C)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H15Cl2F/c1-8(5-9(2)13)6-10-7-11(14)3-4-12(10)15/h3-4,7-9H,5-6H2,1-2H3
InChIKeyJDOWTTDOTQDLHC-UHFFFAOYSA-N
MW249.16 g/mol
LogP4.68
Rot. Bonds4

About 4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene

4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene (PubChem CID 103050578) has the molecular formula C12H15Cl2F and a molecular weight of 249.16 g/mol. Its IUPAC name is 4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene.

Molecular Properties

Compound Name4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene
PubChem CID103050578
Molecular FormulaC12H15Cl2F
Molecular Weight249.16 g/mol
Exact Mass248.05
IUPAC Name4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene
SMILESCC(Cl)CC(C)Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H15Cl2F/c1-8(5-9(2)13)6-10-7-11(14)3-4-12(10)15/h3-4,7-9H,5-6H2,1-2H3
InChIKeyJDOWTTDOTQDLHC-UHFFFAOYSA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 54.68
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

4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene
CID 64719241
4-(5-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 103049449
1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol
CID 103053392
1-chloro-3-(4-chloro-2-methylpentyl)-2-fluorobenzene
CID 102862274
1-(5-chloro-2-fluorophenyl)-N-ethyl-4-methylhexan-2-amine
CID 103052938
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
1-(5-chloro-2-fluorophenyl)-3-propan-2-yloxypropan-2-ol
CID 103053467
1-(5-chloro-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 103048235
4-(5-chloro-2-fluorophenyl)-3-methyl-N-propan-2-ylbutan-2-amine
CID 103049865
2-(5-chloro-2-fluorophenyl)-1-(3,5-dimethylphenyl)ethanamine
CID 103053134
1,4-dichloro-2-(3-chloro-2-methylpropyl)benzene
CID 64664629
2-[(5-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 103049601

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene?
The IUPAC name of 4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene (CID 103050578) is 4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene.
What is the SMILES notation for 4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene?
The canonical SMILES for 4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene is CC(Cl)CC(C)Cc1cc(Cl)ccc1F.
What is the InChIKey of 4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene?
The InChIKey is JDOWTTDOTQDLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2F/c1-8(5-9(2)13)6-10-7-11(14)3-4-12(10)15/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene?
4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene has a molecular weight of 249.16 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene is sourced from PubChem (CID 103050578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).