4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene

C14H19Cl2F — CID 103050556

IUPAC4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene
SMILESCC(C)(C)C(Cl)CCCc1cc(Cl)ccc1F
InChIInChI=1S/C14H19Cl2F/c1-14(2,3)13(16)6-4-5-10-9-11(15)7-8-12(10)17/h7-9,13H,4-6H2,1-3H3
InChIKeyCUNPBAPZHQSFHE-UHFFFAOYSA-N
MW277.21 g/mol
LogP5.46
Rot. Bonds4

About 4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene

4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene (PubChem CID 103050556) has the molecular formula C14H19Cl2F and a molecular weight of 277.21 g/mol. Its IUPAC name is 4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene.

Molecular Properties

Compound Name4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene
PubChem CID103050556
Molecular FormulaC14H19Cl2F
Molecular Weight277.21 g/mol
Exact Mass276.08
IUPAC Name4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene
SMILESCC(C)(C)C(Cl)CCCc1cc(Cl)ccc1F
InChIInChI=1S/C14H19Cl2F/c1-14(2,3)13(16)6-4-5-10-9-11(15)7-8-12(10)17/h7-9,13H,4-6H2,1-3H3
InChIKeyCUNPBAPZHQSFHE-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.21
LogP ≤ 55.46
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-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol
CID 103049445
4-(5-chloro-2-fluorophenyl)-2-methylbutan-2-ol
CID 82471705
1,4-dichloro-2-(4-chloropentyl)benzene
CID 65316185
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-4-fluorobenzene
CID 63460741
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene
CID 112654030
1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene
CID 114860163
2-(5-chloro-2-fluorophenyl)ethanamine
CID 53403693
4-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)butan-1-amine
CID 114866777
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457308
4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine
CID 103050463
2-(4-bromo-5-methylhexyl)-1,4-difluorobenzene
CID 64509441
N-[2-(5-chloro-2-fluorophenyl)ethyl]propan-2-amine
CID 82471422

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene?
The IUPAC name of 4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene (CID 103050556) is 4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene.
What is the SMILES notation for 4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene?
The canonical SMILES for 4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene is CC(C)(C)C(Cl)CCCc1cc(Cl)ccc1F.
What is the InChIKey of 4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene?
The InChIKey is CUNPBAPZHQSFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2F/c1-14(2,3)13(16)6-4-5-10-9-11(15)7-8-12(10)17/h7-9,13H,4-6H2,1-3H3.
What are the key properties of 4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene?
4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene has a molecular weight of 277.21 g/mol, XLogP of 5.46, 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-5,5-dimethylhexyl)-1-fluorobenzene is sourced from PubChem (CID 103050556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).