1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene

C10H7Cl2F — CID 130593413

IUPAC1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene
SMILESCc1c(Cl)ccc(C#CCCl)c1F
InChIInChI=1S/C10H7Cl2F/c1-7-9(12)5-4-8(10(7)13)3-2-6-11/h4-5H,6H2,1H3
InChIKeyGGIOASTXFFVLLZ-UHFFFAOYSA-N
MW217.07 g/mol
LogP3.38
Rot. Bonds

About 1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene

1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene (PubChem CID 130593413) has the molecular formula C10H7Cl2F and a molecular weight of 217.07 g/mol. Its IUPAC name is 1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene
PubChem CID130593413
Molecular FormulaC10H7Cl2F
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene
SMILESCc1c(Cl)ccc(C#CCCl)c1F
InChIInChI=1S/C10H7Cl2F/c1-7-9(12)5-4-8(10(7)13)3-2-6-11/h4-5H,6H2,1H3
InChIKeyGGIOASTXFFVLLZ-UHFFFAOYSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloroprop-1-ynyl)-2,3-difluoro-4-methylbenzene
CID 107513987
1-(3-chloroprop-1-ynyl)-2-fluoro-3-methoxybenzene
CID 82811273
1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene
CID 131213999
1-(3-chloroprop-1-ynyl)-2-fluorobenzene
CID 62491037
1-bromo-4-chloro-2-fluoro-3-methylbenzene
CID 13340108
1-chloro-3-(4-chlorobut-1-ynyl)-2-methylbenzene
CID 170467352
2-trimethylsilylethyl 2-[4-(4-chloro-2-fluoro-3-methylphenyl)-2-methylbut-3-yn-2-yl]oxyacetate
CID 58618184
1,2-dichloro-4-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]benzene
CID 83137539
1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene
CID 82922301
1-chloro-2-(3-chloroprop-1-ynyl)-3-fluorobenzene
CID 130512118
1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202293
3-(3-chloro-2,4-difluorophenyl)prop-2-yn-1-ol
CID 169484877

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene?
The IUPAC name of 1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene (CID 130593413) is 1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene?
The canonical SMILES for 1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene is Cc1c(Cl)ccc(C#CCCl)c1F.
What is the InChIKey of 1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene?
The InChIKey is GGIOASTXFFVLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2F/c1-7-9(12)5-4-8(10(7)13)3-2-6-11/h4-5H,6H2,1H3.
What are the key properties of 1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene?
1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene has a molecular weight of 217.07 g/mol, XLogP of 3.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene is sourced from PubChem (CID 130593413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).