2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene

C14H20ClF — CID 106879819

IUPAC2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Cl)CCC(C)C
InChIInChI=1S/C14H20ClF/c1-9(2)5-6-13(15)14-10(3)7-12(16)8-11(14)4/h7-9,13H,5-6H2,1-4H3
InChIKeyKFWZYZUIBSSFRK-UHFFFAOYSA-N
MW242.76 g/mol
LogP5.16
Rot. Bonds4

About 2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene

2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene (PubChem CID 106879819) has the molecular formula C14H20ClF and a molecular weight of 242.76 g/mol. Its IUPAC name is 2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene
PubChem CID106879819
Molecular FormulaC14H20ClF
Molecular Weight242.76 g/mol
Exact Mass242.12
IUPAC Name2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Cl)CCC(C)C
InChIInChI=1S/C14H20ClF/c1-9(2)5-6-13(15)14-10(3)7-12(16)8-11(14)4/h7-9,13H,5-6H2,1-4H3
InChIKeyKFWZYZUIBSSFRK-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.76
LogP ≤ 55.16
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-[1-chloro-2-(2-methylphenyl)ethyl]-5-fluoro-1,3-dimethylbenzene
CID 106879668
1-(4-fluoro-2,6-dimethylphenyl)-3-methylpentan-1-amine
CID 106877255
(1S)-1-(4-fluoro-2,6-dimethylphenyl)ethanol
CID 106880220
2-(1-chloro-3-methylbutyl)-1,3,5-trimethylbenzene
CID 63431896
1-(4-fluoro-2,6-dimethylphenyl)-2-methylbutan-1-amine
CID 106877205
2-(1-chloropentyl)-1,3,5-trimethylbenzene
CID 63431372
(1S)-1-(3-chloro-5-fluorophenyl)-4-methylpentan-1-amine
CID 171224175
(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol
CID 171261572
1-(1-chloro-4-methylpentyl)-4-methylbenzene
CID 63428910
(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261573
2-[chloro(cyclobutyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879670
1-(4-fluoro-2,6-dimethylphenyl)heptan-1-ol
CID 106879533

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene (CID 106879819) is 2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene is Cc1cc(F)cc(C)c1C(Cl)CCC(C)C.
What is the InChIKey of 2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene?
The InChIKey is KFWZYZUIBSSFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF/c1-9(2)5-6-13(15)14-10(3)7-12(16)8-11(14)4/h7-9,13H,5-6H2,1-4H3.
What are the key properties of 2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene?
2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene has a molecular weight of 242.76 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-4-methylpentyl)-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 106879819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).