1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene

C10H6ClF3O — CID 65202202

IUPAC1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene
SMILESFc1cc(OC(F)F)ccc1C#CCCl
InChIInChI=1S/C10H6ClF3O/c11-5-1-2-7-3-4-8(6-9(7)12)15-10(13)14/h3-4,6,10H,5H2
InChIKeyOCJWIBGWZVJOEY-UHFFFAOYSA-N
MW234.60 g/mol
LogP3.02
Rot. Bonds2

About 1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene

1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene (PubChem CID 65202202) has the molecular formula C10H6ClF3O and a molecular weight of 234.60 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene
PubChem CID65202202
Molecular FormulaC10H6ClF3O
Molecular Weight234.60 g/mol
Exact Mass234.01
IUPAC Name1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene
SMILESFc1cc(OC(F)F)ccc1C#CCCl
InChIInChI=1S/C10H6ClF3O/c11-5-1-2-7-3-4-8(6-9(7)12)15-10(13)14/h3-4,6,10H,5H2
InChIKeyOCJWIBGWZVJOEY-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.60
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)-4-(2-ethylbutoxy)-2-fluorobenzene
CID 82922301
2-(3-chloroprop-1-ynyl)-6-(difluoromethoxy)naphthalene
CID 54995919
4-butan-2-yloxy-1-(4-chlorobut-1-ynyl)-2-fluorobenzene
CID 65202440
1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene
CID 114932796
1-(3-chloroprop-1-ynyl)-4-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202293
1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene
CID 65202199
1-(3-chloroprop-1-ynyl)-2-fluorobenzene
CID 62491037
3-[2-fluoro-4-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487403
4-[4-(2,2-difluoroethoxy)-2-fluorophenyl]but-3-yn-1-ol
CID 65203248
1-(4-chlorobut-1-ynyl)-2-fluoro-4-[2-(3-methylbutoxy)ethoxy]benzene
CID 65203200
3-(2-fluoro-4-methoxyphenyl)prop-2-yne-1-thiol
CID 169486401
1-(4-bromobut-1-ynyl)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170466942

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene (CID 65202202) is 1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene is Fc1cc(OC(F)F)ccc1C#CCCl.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene?
The InChIKey is OCJWIBGWZVJOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3O/c11-5-1-2-7-3-4-8(6-9(7)12)15-10(13)14/h3-4,6,10H,5H2.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene?
1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene has a molecular weight of 234.60 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene is sourced from PubChem (CID 65202202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).