1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene

C13H18ClF — CID 130921221

IUPAC1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene
SMILESCCC(C)C(Cl)c1cc(C)c(C)cc1F
InChIInChI=1S/C13H18ClF/c1-5-8(2)13(14)11-6-9(3)10(4)7-12(11)15/h6-8,13H,5H2,1-4H3
InChIKeyRCUVKAQYDHXQGM-UHFFFAOYSA-N
MW228.74 g/mol
LogP4.77
Rot. Bonds3

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

1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene (PubChem CID 130921221) has the molecular formula C13H18ClF and a molecular weight of 228.74 g/mol. Its IUPAC name is 1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene
PubChem CID130921221
Molecular FormulaC13H18ClF
Molecular Weight228.74 g/mol
Exact Mass228.11
IUPAC Name1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene
SMILESCCC(C)C(Cl)c1cc(C)c(C)cc1F
InChIInChI=1S/C13H18ClF/c1-5-8(2)13(14)11-6-9(3)10(4)7-12(11)15/h6-8,13H,5H2,1-4H3
InChIKeyRCUVKAQYDHXQGM-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 54.77
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-methylbutyl)-1,4-difluorobenzene
CID 61086565
4-(1-chloro-2-methylbutyl)-2-fluoro-1-methoxybenzene
CID 61083454
2-(1-chloro-2-methylbutyl)-1,3-difluoro-5-methoxybenzene
CID 63427268
1-(2-fluoro-4,5-dimethylphenyl)butan-1-ol
CID 83988226
5-amino-2-(2-fluoro-4,5-dimethylphenyl)heptan-4-ol
CID 83931688
1-butan-2-yl-4-fluoro-2-methoxy-5-methylbenzene;ethane
CID 145090186
1-fluoro-2-[(Z)-hept-5-en-3-yl]-4,5-dimethylbenzene
CID 83931667
1-(1-chloro-2-methylpentyl)-2,4-difluorobenzene
CID 63433611
2-amino-2-(2-fluoro-4,5-dimethylphenyl)ethanol
CID 84769051
2-methyl-1-(2,4,5-trimethylphenyl)butan-1-amine
CID 64989658
(1S)-1-(2,4-difluoro-5-methylphenyl)propan-1-ol
CID 82759417
1-(4-fluoro-2,5-dimethylphenyl)propan-1-amine
CID 131007811

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene?
The IUPAC name of 1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene (CID 130921221) is 1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene.
What is the SMILES notation for 1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene?
The canonical SMILES for 1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene is CCC(C)C(Cl)c1cc(C)c(C)cc1F.
What is the InChIKey of 1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene?
The InChIKey is RCUVKAQYDHXQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF/c1-5-8(2)13(14)11-6-9(3)10(4)7-12(11)15/h6-8,13H,5H2,1-4H3.
What are the key properties of 1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene?
1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene has a molecular weight of 228.74 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-methylbutyl)-2-fluoro-4,5-dimethylbenzene is sourced from PubChem (CID 130921221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).