1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene

C18H22ClFO — CID 81315042

IUPAC1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene
SMILESCC1CCC(Oc2cc(F)cc(C#CCCCl)c2)CC1C
InChIInChI=1S/C18H22ClFO/c1-13-6-7-17(9-14(13)2)21-18-11-15(5-3-4-8-19)10-16(20)12-18/h10-14,17H,4,6-9H2,1-2H3
InChIKeyMHUHVZFGONSJBP-UHFFFAOYSA-N
MW308.82 g/mol
LogP5.01
Rot. Bonds3

About 1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene

1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene (PubChem CID 81315042) has the molecular formula C18H22ClFO and a molecular weight of 308.82 g/mol. Its IUPAC name is 1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene
PubChem CID81315042
Molecular FormulaC18H22ClFO
Molecular Weight308.82 g/mol
Exact Mass308.13
IUPAC Name1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene
SMILESCC1CCC(Oc2cc(F)cc(C#CCCCl)c2)CC1C
InChIInChI=1S/C18H22ClFO/c1-13-6-7-17(9-14(13)2)21-18-11-15(5-3-4-8-19)10-16(20)12-18/h10-14,17H,4,6-9H2,1-2H3
InChIKeyMHUHVZFGONSJBP-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.82
LogP ≤ 55.01
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-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene?
The IUPAC name of 1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene (CID 81315042) is 1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene.
What is the SMILES notation for 1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene?
The canonical SMILES for 1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene is CC1CCC(Oc2cc(F)cc(C#CCCCl)c2)CC1C.
What is the InChIKey of 1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene?
The InChIKey is MHUHVZFGONSJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFO/c1-13-6-7-17(9-14(13)2)21-18-11-15(5-3-4-8-19)10-16(20)12-18/h10-14,17H,4,6-9H2,1-2H3.
What are the key properties of 1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene?
1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene has a molecular weight of 308.82 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-ynyl)-3-(3,4-dimethylcyclohexyl)oxy-5-fluorobenzene is sourced from PubChem (CID 81315042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).