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

C13H17Cl2F — CID 64516631

IUPAC2-chloro-1-(4-chloroheptyl)-4-fluorobenzene
SMILESCCCC(Cl)CCCc1ccc(F)cc1Cl
InChIInChI=1S/C13H17Cl2F/c1-2-4-11(14)6-3-5-10-7-8-12(16)9-13(10)15/h7-9,11H,2-6H2,1H3
InChIKeyJDNHDGVZLPUNAW-UHFFFAOYSA-N
MW263.18 g/mol
LogP5.21
Rot. Bonds6

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

2-chloro-1-(4-chloroheptyl)-4-fluorobenzene (PubChem CID 64516631) has the molecular formula C13H17Cl2F and a molecular weight of 263.18 g/mol. Its IUPAC name is 2-chloro-1-(4-chloroheptyl)-4-fluorobenzene.

Molecular Properties

Compound Name2-chloro-1-(4-chloroheptyl)-4-fluorobenzene
PubChem CID64516631
Molecular FormulaC13H17Cl2F
Molecular Weight263.18 g/mol
Exact Mass262.07
IUPAC Name2-chloro-1-(4-chloroheptyl)-4-fluorobenzene
SMILESCCCC(Cl)CCCc1ccc(F)cc1Cl
InChIInChI=1S/C13H17Cl2F/c1-2-4-11(14)6-3-5-10-7-8-12(16)9-13(10)15/h7-9,11H,2-6H2,1H3
InChIKeyJDNHDGVZLPUNAW-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.18
LogP ≤ 55.21
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

6-(2-chloro-4-fluorophenyl)-2-methylhexan-3-amine
CID 64505816
1-(4-bromo-5-methylhexyl)-2-chloro-4-fluorobenzene
CID 64506305
1-(4-chloroheptyl)-2-fluorobenzene
CID 64513555
1-chloro-4-(4-chloroheptyl)-2-fluorobenzene
CID 107888269
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene
CID 63460741
1-(2-chloro-4-fluorophenyl)pentan-2-ol
CID 62607073
(2S)-1-(2-chloro-4-fluorophenyl)pentan-2-ol
CID 94505356
3-(2-chloro-4-fluorophenyl)propan-1-amine;hydrochloride
CID 75366828
1,2-dichloro-4-(4-chloroheptyl)benzene
CID 64516622
1-(2-chloro-4-fluorophenyl)-N-ethylpentan-2-amine
CID 62602369
1-(2-chloro-4-fluorophenyl)dodecan-2-ol
CID 63410954
2-(4-bromohexyl)-1-chloro-4-fluorobenzene
CID 102620535

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-chloroheptyl)-4-fluorobenzene?
The IUPAC name of 2-chloro-1-(4-chloroheptyl)-4-fluorobenzene (CID 64516631) is 2-chloro-1-(4-chloroheptyl)-4-fluorobenzene.
What is the SMILES notation for 2-chloro-1-(4-chloroheptyl)-4-fluorobenzene?
The canonical SMILES for 2-chloro-1-(4-chloroheptyl)-4-fluorobenzene is CCCC(Cl)CCCc1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-1-(4-chloroheptyl)-4-fluorobenzene?
The InChIKey is JDNHDGVZLPUNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F/c1-2-4-11(14)6-3-5-10-7-8-12(16)9-13(10)15/h7-9,11H,2-6H2,1H3.
What are the key properties of 2-chloro-1-(4-chloroheptyl)-4-fluorobenzene?
2-chloro-1-(4-chloroheptyl)-4-fluorobenzene has a molecular weight of 263.18 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-chloroheptyl)-4-fluorobenzene is sourced from PubChem (CID 64516631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).