2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene

C12H12ClFO2 — CID 60801214

IUPAC2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
SMILESCOCCOc1ccc(F)cc1C#CCCl
InChIInChI=1S/C12H12ClFO2/c1-15-7-8-16-12-5-4-11(14)9-10(12)3-2-6-13/h4-5,9H,6-8H2,1H3
InChIKeyNBOFWIMZICVPHH-UHFFFAOYSA-N
MW242.68 g/mol
LogP2.44
Rot. Bonds4

About 2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene

2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene (PubChem CID 60801214) has the molecular formula C12H12ClFO2 and a molecular weight of 242.68 g/mol. Its IUPAC name is 2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene.

Molecular Properties

Compound Name2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
PubChem CID60801214
Molecular FormulaC12H12ClFO2
Molecular Weight242.68 g/mol
Exact Mass242.05
IUPAC Name2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene
SMILESCOCCOc1ccc(F)cc1C#CCCl
InChIInChI=1S/C12H12ClFO2/c1-15-7-8-16-12-5-4-11(14)9-10(12)3-2-6-13/h4-5,9H,6-8H2,1H3
InChIKeyNBOFWIMZICVPHH-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]-N,N-diethylethanamine
CID 54923375
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 60802239
3-[5-fluoro-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 103411388
2-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103411422
2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyrimidine
CID 62699587
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(2-fluorophenyl)methoxy]benzene
CID 60801386
4-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 60801715
1-chloro-2-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]-3-fluorobenzene
CID 63418212
2-(3-chloroprop-1-ynyl)-1-(2-ethoxyethoxy)-4-methylbenzene
CID 55025075
2-(4-chlorobut-1-ynyl)-1-(3-ethylsulfonylpropoxy)-4-fluorobenzene
CID 65095669
3-[[2-(3-chloroprop-1-ynyl)-4-fluorophenoxy]methyl]pyridine
CID 54923377
5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177563

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene?
The IUPAC name of 2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene (CID 60801214) is 2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene.
What is the SMILES notation for 2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene?
The canonical SMILES for 2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene is COCCOc1ccc(F)cc1C#CCCl.
What is the InChIKey of 2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene?
The InChIKey is NBOFWIMZICVPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO2/c1-15-7-8-16-12-5-4-11(14)9-10(12)3-2-6-13/h4-5,9H,6-8H2,1H3.
What are the key properties of 2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene?
2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene has a molecular weight of 242.68 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroprop-1-ynyl)-4-fluoro-1-(2-methoxyethoxy)benzene is sourced from PubChem (CID 60801214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).