2-chloro-1-(4-chlorohexyl)-3-fluorobenzene

C12H15Cl2F — CID 112654629

IUPAC2-chloro-1-(4-chlorohexyl)-3-fluorobenzene
SMILESCCC(Cl)CCCc1cccc(F)c1Cl
InChIInChI=1S/C12H15Cl2F/c1-2-10(13)7-3-5-9-6-4-8-11(15)12(9)14/h4,6,8,10H,2-3,5,7H2,1H3
InChIKeyRBNBWMOHZMCCBA-UHFFFAOYSA-N
MW249.16 g/mol
LogP4.82
Rot. Bonds5

About 2-chloro-1-(4-chlorohexyl)-3-fluorobenzene

2-chloro-1-(4-chlorohexyl)-3-fluorobenzene (PubChem CID 112654629) has the molecular formula C12H15Cl2F and a molecular weight of 249.16 g/mol. Its IUPAC name is 2-chloro-1-(4-chlorohexyl)-3-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-(4-chlorohexyl)-3-fluorobenzene
PubChem CID112654629
Molecular FormulaC12H15Cl2F
Molecular Weight249.16 g/mol
Exact Mass248.05
IUPAC Name2-chloro-1-(4-chlorohexyl)-3-fluorobenzene
SMILESCCC(Cl)CCCc1cccc(F)c1Cl
InChIInChI=1S/C12H15Cl2F/c1-2-10(13)7-3-5-9-6-4-8-11(15)12(9)14/h4,6,8,10H,2-3,5,7H2,1H3
InChIKeyRBNBWMOHZMCCBA-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 54.82
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-chlorohexyl)-2-fluorobenzene
CID 64507075
6-(2-chloro-3-fluorophenyl)-2-methylhexan-3-amine
CID 112654544
1-(4-chloroheptyl)-2-fluorobenzene
CID 64513555
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene
CID 112654030
1-(2-chloro-3-fluorophenyl)hexan-3-ol
CID 112654007
4-(2-chloro-3-fluorophenyl)-N-propylbutan-2-amine
CID 112652633
2-chloro-1-(2-chloroethyl)-3-fluorobenzene
CID 126973948
1,3-dichloro-2-(4-chlorohexyl)benzene
CID 64506411
1-(4-chloropentyl)-2,3-difluorobenzene
CID 64516100
1-(4-chlorohexyl)-2-methoxybenzene
CID 64507973
2-chloro-1-[(2-chloro-3-fluorophenyl)methyl]-3-fluorobenzene
CID 173100406
1-(2-chloro-3-fluorophenyl)octan-2-amine
CID 105032513

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-chlorohexyl)-3-fluorobenzene?
The IUPAC name of 2-chloro-1-(4-chlorohexyl)-3-fluorobenzene (CID 112654629) is 2-chloro-1-(4-chlorohexyl)-3-fluorobenzene.
What is the SMILES notation for 2-chloro-1-(4-chlorohexyl)-3-fluorobenzene?
The canonical SMILES for 2-chloro-1-(4-chlorohexyl)-3-fluorobenzene is CCC(Cl)CCCc1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-1-(4-chlorohexyl)-3-fluorobenzene?
The InChIKey is RBNBWMOHZMCCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2F/c1-2-10(13)7-3-5-9-6-4-8-11(15)12(9)14/h4,6,8,10H,2-3,5,7H2,1H3.
What are the key properties of 2-chloro-1-(4-chlorohexyl)-3-fluorobenzene?
2-chloro-1-(4-chlorohexyl)-3-fluorobenzene has a molecular weight of 249.16 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-chlorohexyl)-3-fluorobenzene is sourced from PubChem (CID 112654629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).