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

C12H12ClFO2 — CID 114675452

IUPAC4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene
SMILESCCOCOc1cc(C#CCCl)ccc1F
InChIInChI=1S/C12H12ClFO2/c1-2-15-9-16-12-8-10(4-3-7-13)5-6-11(12)14/h5-6,8H,2,7,9H2,1H3
InChIKeyJOVIAKBJXYCLAZ-UHFFFAOYSA-N
MW242.68 g/mol
LogP2.79
Rot. Bonds4

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

4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene (PubChem CID 114675452) has the molecular formula C12H12ClFO2 and a molecular weight of 242.68 g/mol. Its IUPAC name is 4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene.

Molecular Properties

Compound Name4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene
PubChem CID114675452
Molecular FormulaC12H12ClFO2
Molecular Weight242.68 g/mol
Exact Mass242.05
IUPAC Name4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene
SMILESCCOCOc1cc(C#CCCl)ccc1F
InChIInChI=1S/C12H12ClFO2/c1-2-15-9-16-12-8-10(4-3-7-13)5-6-11(12)14/h5-6,8H,2,7,9H2,1H3
InChIKeyJOVIAKBJXYCLAZ-UHFFFAOYSA-N
XLogP2.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
CID 65369327
4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene
CID 114675396
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
CID 114932808
4-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]pyridine
CID 114675436
4-bromo-2-(ethoxymethoxy)-1-fluorobenzene
CID 114672897
5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole
CID 103012928
4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene
CID 114675631
3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine
CID 114675498
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane
CID 114675522
3-(4-fluoro-3-pentoxyphenyl)prop-2-yn-1-ol
CID 114675177
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
2-chloro-4-(3-chloroprop-1-ynyl)-1-methoxybenzene
CID 60801453

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene?
The IUPAC name of 4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene (CID 114675452) is 4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene.
What is the SMILES notation for 4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene?
The canonical SMILES for 4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene is CCOCOc1cc(C#CCCl)ccc1F.
What is the InChIKey of 4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene?
The InChIKey is JOVIAKBJXYCLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO2/c1-2-15-9-16-12-8-10(4-3-7-13)5-6-11(12)14/h5-6,8H,2,7,9H2,1H3.
What are the key properties of 4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene?
4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene has a molecular weight of 242.68 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene is sourced from PubChem (CID 114675452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).