[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane

C17H20ClFO — CID 114675581

IUPAC[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane
SMILESFc1ccc(C#CCCCl)cc1OC1CCCCCC1
InChIInChI=1S/C17H20ClFO/c18-12-6-5-7-14-10-11-16(19)17(13-14)20-15-8-3-1-2-4-9-15/h10-11,13,15H,1-4,6,8-9,12H2
InChIKeyWXOVDVKJRLGOKS-UHFFFAOYSA-N
MW294.80 g/mol
LogP4.91
Rot. Bonds3

About [5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane

[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane (PubChem CID 114675581) has the molecular formula C17H20ClFO and a molecular weight of 294.80 g/mol. Its IUPAC name is [5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane.

Molecular Properties

Compound Name[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane
PubChem CID114675581
Molecular FormulaC17H20ClFO
Molecular Weight294.80 g/mol
Exact Mass294.12
IUPAC Name[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane
SMILESFc1ccc(C#CCCCl)cc1OC1CCCCCC1
InChIInChI=1S/C17H20ClFO/c18-12-6-5-7-14-10-11-16(19)17(13-14)20-15-8-3-1-2-4-9-15/h10-11,13,15H,1-4,6,8-9,12H2
InChIKeyWXOVDVKJRLGOKS-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.80
LogP ≤ 54.91
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-(4-chlorobut-1-ynyl)phenoxy]cycloheptane
CID 82922202
3-[4-fluoro-3-(3-methoxycyclohexyl)oxyphenyl]prop-2-yn-1-ol
CID 114675262
1-(4-chlorobut-1-ynyl)-2-cyclohexyloxybenzene
CID 54923422
[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]cycloheptane
CID 82922580
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
4-bromo-2-cyclohexyloxy-1-fluorobenzene
CID 114672606
2-cyclobutyloxy-1,4-difluorobenzene
CID 130038404
3-[3-(cyclohexylmethoxy)-4-fluorophenyl]prop-2-yn-1-amine
CID 114675760
[4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
CID 82922764
4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene
CID 114675631
3-(4-cyclohexyloxy-3-methylphenyl)prop-2-yn-1-ol
CID 63214410
(3-cycloheptyloxy-4-fluorophenyl)boronic acid
CID 114674835

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane?
The IUPAC name of [5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane (CID 114675581) is [5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane.
What is the SMILES notation for [5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane?
The canonical SMILES for [5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane is Fc1ccc(C#CCCCl)cc1OC1CCCCCC1.
What is the InChIKey of [5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane?
The InChIKey is WXOVDVKJRLGOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFO/c18-12-6-5-7-14-10-11-16(19)17(13-14)20-15-8-3-1-2-4-9-15/h10-11,13,15H,1-4,6,8-9,12H2.
What are the key properties of [5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane?
[5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane has a molecular weight of 294.80 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorobut-1-ynyl)-2-fluorophenoxy]cycloheptane is sourced from PubChem (CID 114675581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).