2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene

C16H10ClF3O — CID 114932808

IUPAC2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
SMILESFc1ccc(C#CCCl)cc1OCc1c(F)cccc1F
InChIInChI=1S/C16H10ClF3O/c17-8-2-3-11-6-7-15(20)16(9-11)21-10-12-13(18)4-1-5-14(12)19/h1,4-7,9H,8,10H2
InChIKeyJSDDXCFITDQEJZ-UHFFFAOYSA-N
MW310.70 g/mol
LogP4.27
Rot. Bonds3

About 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene

2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene (PubChem CID 114932808) has the molecular formula C16H10ClF3O and a molecular weight of 310.70 g/mol. Its IUPAC name is 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
PubChem CID114932808
Molecular FormulaC16H10ClF3O
Molecular Weight310.70 g/mol
Exact Mass310.04
IUPAC Name2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
SMILESFc1ccc(C#CCCl)cc1OCc1c(F)cccc1F
InChIInChI=1S/C16H10ClF3O/c17-8-2-3-11-6-7-15(20)16(9-11)21-10-12-13(18)4-1-5-14(12)19/h1,4-7,9H,8,10H2
InChIKeyJSDDXCFITDQEJZ-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

4-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]pyridine
CID 114675436
2-[[2-(3-chloroprop-1-ynyl)phenoxy]methyl]-1,3-difluorobenzene
CID 114932781
4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene
CID 114675452
3-[3-[(2,6-dimethylphenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-ol
CID 114675253
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene
CID 114675396
1-(3-chloroprop-1-ynyl)-4-[(2,6-difluorophenyl)methoxy]-2-fluorobenzene
CID 114932796
1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-2,3-difluorobenzene
CID 63418923
3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine
CID 114675498
1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene
CID 63418212
4-[3-[(3-chlorophenyl)methoxy]-4-fluorophenyl]but-3-yn-1-ol
CID 114675375
3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine
CID 114675739

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene?
The IUPAC name of 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene (CID 114932808) is 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene is Fc1ccc(C#CCCl)cc1OCc1c(F)cccc1F.
What is the InChIKey of 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene?
The InChIKey is JSDDXCFITDQEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3O/c17-8-2-3-11-6-7-15(20)16(9-11)21-10-12-13(18)4-1-5-14(12)19/h1,4-7,9H,8,10H2.
What are the key properties of 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene?
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene 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 2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 114932808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).