1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene

C14H14ClFO — CID 81326207

IUPAC1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
SMILESFc1cc(C#CCCl)cc(OCC2CCC2)c1
InChIInChI=1S/C14H14ClFO/c15-6-2-5-12-7-13(16)9-14(8-12)17-10-11-3-1-4-11/h7-9,11H,1,3-4,6,10H2
InChIKeyFVWJVBPFAISWOG-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.59
Rot. Bonds3

About 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene

1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene (PubChem CID 81326207) has the molecular formula C14H14ClFO and a molecular weight of 252.72 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
PubChem CID81326207
Molecular FormulaC14H14ClFO
Molecular Weight252.72 g/mol
Exact Mass252.07
IUPAC Name1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
SMILESFc1cc(C#CCCl)cc(OCC2CCC2)c1
InChIInChI=1S/C14H14ClFO/c15-6-2-5-12-7-13(16)9-14(8-12)17-10-11-3-1-4-11/h7-9,11H,1,3-4,6,10H2
InChIKeyFVWJVBPFAISWOG-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.59
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-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326215
3-[3-(cyclopentylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326455
1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene
CID 81325597
1-(3-chloroprop-1-ynyl)-3-cyclohexyloxy-5-fluorobenzene
CID 81326053
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene
CID 65458621
7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 81314905
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705573
1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene
CID 81314752
2-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]benzonitrile
CID 81315158
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene
CID 81314382
1-[(3-chloro-4-fluorophenyl)methoxy]-3-(3-chloroprop-1-ynyl)-5-fluorobenzene
CID 103040606
3-[3-(2-cyclopropylethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81325890

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene (CID 81326207) is 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene is Fc1cc(C#CCCl)cc(OCC2CCC2)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene?
The InChIKey is FVWJVBPFAISWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFO/c15-6-2-5-12-7-13(16)9-14(8-12)17-10-11-3-1-4-11/h7-9,11H,1,3-4,6,10H2.
What are the key properties of 1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene?
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene has a molecular weight of 252.72 g/mol, XLogP of 3.59, 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)-3-(cyclobutylmethoxy)-5-fluorobenzene is sourced from PubChem (CID 81326207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).