1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene

C16H10ClF3O — CID 114932796

IUPAC1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene
SMILESFc1cc(OCc2c(F)cccc2F)ccc1C#CCCl
InChIInChI=1S/C16H10ClF3O/c17-8-2-3-11-6-7-12(9-16(11)20)21-10-13-14(18)4-1-5-15(13)19/h1,4-7,9H,8,10H2
InChIKeyKVHHMXRFLQZJIR-UHFFFAOYSA-N
MW310.70 g/mol
LogP4.27
Rot. Bonds3

About 1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene

1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene (PubChem CID 114932796) has the molecular formula C16H10ClF3O and a molecular weight of 310.70 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene
PubChem CID114932796
Molecular FormulaC16H10ClF3O
Molecular Weight310.70 g/mol
Exact Mass310.04
IUPAC Name1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene
SMILESFc1cc(OCc2c(F)cccc2F)ccc1C#CCCl
InChIInChI=1S/C16H10ClF3O/c17-8-2-3-11-6-7-12(9-16(11)20)21-10-13-14(18)4-1-5-15(13)19/h1,4-7,9H,8,10H2
InChIKeyKVHHMXRFLQZJIR-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 54.27
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-[(3,5-dimethylphenyl)methoxy]-2-fluorobenzene
CID 65202293
2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene
CID 114932781
1-(3-chloroprop-1-ynyl)-4-(2-ethylbutoxy)-2-fluorobenzene
CID 82922301
2-chloro-1-[[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]methyl]-3-fluorobenzene
CID 115984008
1-(3-chloroprop-1-ynyl)-4-(difluoromethoxy)-2-fluorobenzene
CID 65202202
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
CID 114932808
3-[4-[(2,3-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 65202921
1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene
CID 63418212
1-(3-chloroprop-1-ynyl)-2-fluorobenzene
CID 62491037
3-[4-[(4-chloro-2-fluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 114857409
3-[4-[(3,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-ol
CID 82914917
4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole
CID 103012895

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene (CID 114932796) is 1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene is Fc1cc(OCc2c(F)cccc2F)ccc1C#CCCl.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene?
The InChIKey is KVHHMXRFLQZJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3O/c17-8-2-3-11-6-7-12(9-16(11)20)21-10-13-14(18)4-1-5-15(13)19/h1,4-7,9H,8,10H2.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene?
1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene has a molecular weight of 310.70 g/mol, XLogP of 4.27, 3 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-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene is sourced from PubChem (CID 114932796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).