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'}

Analyze 2-(3-chloropentyl)-1-fluoro-3,5-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluoro-4,6-dimethylphenyl)-N-propylhexan-3-amine
CID 106882504
1-fluoro-2-(iodomethyl)-3,5-dimethylbenzene
CID 170736464
ethane;2-ethyl-1-fluoro-3,5-dimethylbenzene
CID 170736558
1-cyclopropyl-3-(2-fluoro-4,6-dimethylphenyl)propan-1-amine
CID 106882484
2-(3-bromo-3-phenylpropyl)-1-fluoro-3,5-dimethylbenzene
CID 106882583
N-ethyl-3-(2-fluoro-4,6-dimethylphenyl)-1-phenylpropan-1-amine
CID 106882518
[3-fluoro-5-methyl-4-[(3S)-3-methylpentyl]phenyl]boronic acid
CID 58807415
(2-fluoro-4,6-dimethylphenyl)methylhydrazine
CID 106884295
2-chloro-4-(3-chloropentyl)-1-fluorobenzene
CID 103040835
4-(2,4,6-trimethylphenyl)butan-2-amine
CID 62550210
1-(2-fluoro-4,6-dimethylphenyl)-N-methylbutan-2-imine
CID 170264537
4-(3-chloropentyl)-2-methylthiophene
CID 65102068

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).