2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene

C13H18ClF — CID 106882568

IUPAC2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene
SMILESCCC(Cl)CCc1c(C)cc(C)cc1F
InChIInChI=1S/C13H18ClF/c1-4-11(14)5-6-12-10(3)7-9(2)8-13(12)15/h7-8,11H,4-6H2,1-3H3
InChIKeyVATCIJCSUXSINR-UHFFFAOYSA-N
MW228.74 g/mol
LogP4.39
Rot. Bonds4

About 2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene

2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene (PubChem CID 106882568) has the molecular formula C13H18ClF and a molecular weight of 228.74 g/mol. Its IUPAC name is 2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene.

Molecular Properties

Compound Name2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene
PubChem CID106882568
Molecular FormulaC13H18ClF
Molecular Weight228.74 g/mol
Exact Mass228.11
IUPAC Name2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene
SMILESCCC(Cl)CCc1c(C)cc(C)cc1F
InChIInChI=1S/C13H18ClF/c1-4-11(14)5-6-12-10(3)7-9(2)8-13(12)15/h7-8,11H,4-6H2,1-3H3
InChIKeyVATCIJCSUXSINR-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 54.39
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

alpha-Chloro-o-xylene
CID 11093
3,6-Bis(chloromethyl)durene
CID 76402
2,5-Bis(chloromethyl)-p-xylene
CID 80530
4,6-Bis(chloromethyl)-m-xylene
CID 220296
Pentamethylbenzene
CID 12784
Benzene, 1-(chloromethyl)-2,3,4,5,6-pentamethyl-
CID 68087
Benzene, 2-(chloromethyl)-1,4-dimethyl-
CID 69987
2,4-Dimethylbenzyl chloride
CID 69989
2,4,6-Trimethylbenzyl chloride
CID 74108
3-(Chloromethyl)-1,2,4,5-tetramethylbenzene
CID 81939
2,4-Bis(chloromethyl)-1,3,5-trimethylbenzene
CID 137095
1,3,5-Tris(chloromethyl)-2,4,6-trimethylbenzene
CID 291188

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene?
The IUPAC name of 2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene (CID 106882568) is 2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene.
What is the SMILES notation for 2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene?
The canonical SMILES for 2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene is CCC(Cl)CCc1c(C)cc(C)cc1F.
What is the InChIKey of 2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene?
The InChIKey is VATCIJCSUXSINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF/c1-4-11(14)5-6-12-10(3)7-9(2)8-13(12)15/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene?
2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene has a molecular weight of 228.74 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene is sourced from PubChem (CID 106882568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).