1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene

C17H20ClFO — CID 65202199

IUPAC1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene
SMILESCCC1CCCC(Oc2ccc(C#CCCl)c(F)c2)C1
InChIInChI=1S/C17H20ClFO/c1-2-13-5-3-7-15(11-13)20-16-9-8-14(6-4-10-18)17(19)12-16/h8-9,12-13,15H,2-3,5,7,10-11H2,1H3
InChIKeyHPCXFQIDMHMQNV-UHFFFAOYSA-N
MW294.80 g/mol
LogP4.76
Rot. Bonds3

About 1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene

1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene (PubChem CID 65202199) has the molecular formula C17H20ClFO and a molecular weight of 294.80 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene
PubChem CID65202199
Molecular FormulaC17H20ClFO
Molecular Weight294.80 g/mol
Exact Mass294.12
IUPAC Name1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene
SMILESCCC1CCCC(Oc2ccc(C#CCCl)c(F)c2)C1
InChIInChI=1S/C17H20ClFO/c1-2-13-5-3-7-15(11-13)20-16-9-8-14(6-4-10-18)17(19)12-16/h8-9,12-13,15H,2-3,5,7,10-11H2,1H3
InChIKeyHPCXFQIDMHMQNV-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene (CID 65202199) is 1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene is CCC1CCCC(Oc2ccc(C#CCCl)c(F)c2)C1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene?
The InChIKey is HPCXFQIDMHMQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFO/c1-2-13-5-3-7-15(11-13)20-16-9-8-14(6-4-10-18)17(19)12-16/h8-9,12-13,15H,2-3,5,7,10-11H2,1H3.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene?
1-(3-chloroprop-1-ynyl)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene has a molecular weight of 294.80 g/mol, XLogP of 4.76, 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)-4-(3-ethylcyclohexyl)oxy-2-fluorobenzene is sourced from PubChem (CID 65202199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).