[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate

C21H14F6O2 — CID 138468685

IUPAC[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate
SMILESCC1=CCC(C(=O)Oc2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)CC1
InChIInChI=1S/C21H14F6O2/c1-11-2-4-12(5-3-11)20(28)29-14-8-13-9-16(22)15(6-7-21(25,26)27)19(24)18(13)17(23)10-14/h2,8-10,12H,3-5H2,1H3
InChIKeyHFQISDDRVPEKIM-UHFFFAOYSA-N
MW412.33 g/mol
LogP5.82
Rot. Bonds2

About [4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate

[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 138468685) has the molecular formula C21H14F6O2 and a molecular weight of 412.33 g/mol. Its IUPAC name is [4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate
PubChem CID138468685
Molecular FormulaC21H14F6O2
Molecular Weight412.33 g/mol
Exact Mass412.09
IUPAC Name[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate
SMILESCC1=CCC(C(=O)Oc2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)CC1
InChIInChI=1S/C21H14F6O2/c1-11-2-4-12(5-3-11)20(28)29-14-8-13-9-16(22)15(6-7-21(25,26)27)19(24)18(13)17(23)10-14/h2,8-10,12H,3-5H2,1H3
InChIKeyHFQISDDRVPEKIM-UHFFFAOYSA-N
XLogP5.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of [4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate (CID 138468685) is [4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for [4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate is CC1=CCC(C(=O)Oc2cc(F)c3c(F)c(C#CC(F)(F)F)c(F)cc3c2)CC1.
What is the InChIKey of [4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is HFQISDDRVPEKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6O2/c1-11-2-4-12(5-3-11)20(28)29-14-8-13-9-16(22)15(6-7-21(25,26)27)19(24)18(13)17(23)10-14/h2,8-10,12H,3-5H2,1H3.
What are the key properties of [4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate?
[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 412.33 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl] 4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 138468685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).