5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene

C26H30F4O — CID 58839699

IUPAC5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCOCC1CCC(C2CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C26H30F4O/c1-2-11-31-15-16-3-5-17(6-4-16)18-7-9-21-19(12-18)8-10-22(25(21)29)20-13-23(27)26(30)24(28)14-20/h8,10,13-14,16-18H,2-7,9,11-12,15H2,1H3
InChIKeyKXDFHZNBAODQSM-UHFFFAOYSA-N
MW434.52 g/mol
LogP7.25
Rot. Bonds6

About 5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene

5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 58839699) has the molecular formula C26H30F4O and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID58839699
Molecular FormulaC26H30F4O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCOCC1CCC(C2CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C26H30F4O/c1-2-11-31-15-16-3-5-17(6-4-16)18-7-9-21-19(12-18)8-10-22(25(21)29)20-13-23(27)26(30)24(28)14-20/h8,10,13-14,16-18H,2-7,9,11-12,15H2,1H3
InChIKeyKXDFHZNBAODQSM-UHFFFAOYSA-N
XLogP7.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (CID 58839699) is 5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is CCCOCC1CCC(C2CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1.
What is the InChIKey of 5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is KXDFHZNBAODQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4O/c1-2-11-31-15-16-3-5-17(6-4-16)18-7-9-21-19(12-18)8-10-22(25(21)29)20-13-23(27)26(30)24(28)14-20/h8,10,13-14,16-18H,2-7,9,11-12,15H2,1H3.
What are the key properties of 5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 434.52 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(propoxymethyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58839699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).