1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene

C11H13ClF2 — CID 130480611

IUPAC1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene
SMILESCCCC(Cl)c1ccc(C)c(F)c1F
InChIInChI=1S/C11H13ClF2/c1-3-4-9(12)8-6-5-7(2)10(13)11(8)14/h5-6,9H,3-4H2,1-2H3
InChIKeyQXXURBDUDGLNAL-UHFFFAOYSA-N
MW218.67 g/mol
LogP4.35
Rot. Bonds3

About 1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene

1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene (PubChem CID 130480611) has the molecular formula C11H13ClF2 and a molecular weight of 218.67 g/mol. Its IUPAC name is 1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene
PubChem CID130480611
Molecular FormulaC11H13ClF2
Molecular Weight218.67 g/mol
Exact Mass218.07
IUPAC Name1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene
SMILESCCCC(Cl)c1ccc(C)c(F)c1F
InChIInChI=1S/C11H13ClF2/c1-3-4-9(12)8-6-5-7(2)10(13)11(8)14/h5-6,9H,3-4H2,1-2H3
InChIKeyQXXURBDUDGLNAL-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.67
LogP ≤ 54.35
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

(1R)-1-(2,3-difluoro-4-methylphenyl)propane-1,3-diamine
CID 131057437
1-(2,3-difluoro-4-methylphenyl)-2-ethoxy-N-ethylpentan-1-amine
CID 107513831
2-(2,3-difluoro-4-methylphenyl)hexanoic acid
CID 107514223
1-(2,3-difluoro-4-methylphenyl)-2-methylbutane-1,2-diol
CID 107513044
3-(2,3-difluoro-4-methylphenyl)-3-fluoropropan-1-amine
CID 107514810
1-(2,3-difluoro-4-methylphenyl)-N-ethylethanamine
CID 107513182
1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine
CID 107515605
2,3-difluoro-1-methyl-4-(6-methyl-7-propylundecan-3-yl)benzene
CID 139542179
1-(2,3-difluoro-4-methylphenyl)propylhydrazine
CID 107516321
2-(2,3-difluoro-4-methylphenyl)propan-1-ol
CID 117280430
1-chloro-2-(1-chlorobutyl)benzene
CID 18417584
1-[(1R)-1-(2,3-difluoro-4-methylphenyl)-2-methylpentyl]piperazine
CID 171171984

Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene?
The IUPAC name of 1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene (CID 130480611) is 1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene.
What is the SMILES notation for 1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene?
The canonical SMILES for 1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene is CCCC(Cl)c1ccc(C)c(F)c1F.
What is the InChIKey of 1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene?
The InChIKey is QXXURBDUDGLNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2/c1-3-4-9(12)8-6-5-7(2)10(13)11(8)14/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene?
1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene has a molecular weight of 218.67 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorobutyl)-2,3-difluoro-4-methylbenzene is sourced from PubChem (CID 130480611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).