1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene

C14H14ClFO — CID 81325597

IUPAC1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene
SMILESFc1cc(C#CCCl)cc(OCCC2CC2)c1
InChIInChI=1S/C14H14ClFO/c15-6-1-2-12-8-13(16)10-14(9-12)17-7-5-11-3-4-11/h8-11H,3-7H2
InChIKeyXBFMIXDLOXWKQR-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.59
Rot. Bonds4

About 1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene

1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene (PubChem CID 81325597) has the molecular formula C14H14ClFO and a molecular weight of 252.72 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene
PubChem CID81325597
Molecular FormulaC14H14ClFO
Molecular Weight252.72 g/mol
Exact Mass252.07
IUPAC Name1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene
SMILESFc1cc(C#CCCl)cc(OCCC2CC2)c1
InChIInChI=1S/C14H14ClFO/c15-6-1-2-12-8-13(16)10-14(9-12)17-7-5-11-3-4-11/h8-11H,3-7H2
InChIKeyXBFMIXDLOXWKQR-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

3-[3-(2-cyclopropylethoxy)-5-fluorophenyl]prop-2-yn-1-ol
CID 81325890
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326207
1-(3-chloroprop-1-ynyl)-3-fluoro-5-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103181821
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705573
1-(3-chloroprop-1-ynyl)-3-cyclohexyloxy-5-fluorobenzene
CID 81326053
1-(3-chloroprop-1-ynyl)-3-fluoro-5-(3-phenylpropoxy)benzene
CID 81314382
1-(4-chlorobut-1-ynyl)-3-(cyclobutylmethoxy)-5-fluorobenzene
CID 81326215
1-(3-chloroprop-1-ynyl)-3-[(3,5-dimethylphenyl)methoxy]-5-fluorobenzene
CID 81314752
7-[[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 81314905
1-[2-[3-(3-chloroprop-1-ynyl)-5-fluorophenoxy]ethyl]pyridin-2-one
CID 82899391
1-[(3-chloro-4-fluorophenyl)methoxy]-3-(3-chloroprop-1-ynyl)-5-fluorobenzene
CID 103040606
3-[3-(cyclopentylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326455

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene (CID 81325597) is 1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene is Fc1cc(C#CCCl)cc(OCCC2CC2)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene?
The InChIKey is XBFMIXDLOXWKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFO/c15-6-1-2-12-8-13(16)10-14(9-12)17-7-5-11-3-4-11/h8-11H,3-7H2.
What are the key properties of 1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene?
1-(3-chloroprop-1-ynyl)-3-(2-cyclopropylethoxy)-5-fluorobenzene has a molecular weight of 252.72 g/mol, XLogP of 3.59, 4 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-(2-cyclopropylethoxy)-5-fluorobenzene is sourced from PubChem (CID 81325597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).