5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene

C26H26F4O — CID 139850100

IUPAC5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene
SMILESCCCCC1CCC(c2ccc3c(c2)C=CC2(c4cc(F)c(F)c(F)c4)OC32F)CC1
InChIInChI=1S/C26H26F4O/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-21-19(13-18)11-12-25(26(21,30)31-25)20-14-22(27)24(29)23(28)15-20/h9-17H,2-8H2,1H3
InChIKeyCVHSWKQRAJPNKS-UHFFFAOYSA-N
MW430.49 g/mol
LogP7.64
Rot. Bonds5

About 5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene

5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene (PubChem CID 139850100) has the molecular formula C26H26F4O and a molecular weight of 430.49 g/mol. Its IUPAC name is 5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene.

Molecular Properties

Compound Name5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene
PubChem CID139850100
Molecular FormulaC26H26F4O
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC Name5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene
SMILESCCCCC1CCC(c2ccc3c(c2)C=CC2(c4cc(F)c(F)c(F)c4)OC32F)CC1
InChIInChI=1S/C26H26F4O/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-21-19(13-18)11-12-25(26(21,30)31-25)20-14-22(27)24(29)23(28)15-20/h9-17H,2-8H2,1H3
InChIKeyCVHSWKQRAJPNKS-UHFFFAOYSA-N
XLogP7.64
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene with MolForge

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Related Compounds

4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,1,2,2-tetrafluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]naphthalene
CID 139850129
6-(4-butylcyclohexyl)-1,2,3-trifluoronaphthalene
CID 58840081
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
4-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-1,2-difluorobenzene
CID 139724444
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
1,2,3-trifluoro-7-(4-pentylcyclohexyl)-9H-fluorene
CID 12069695
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
1-[2-(4-butylcyclohexyl)ethyl]-2-fluoro-4-(4-pentylcyclohexyl)benzene
CID 151118994

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene?
The IUPAC name of 5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene (CID 139850100) is 5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene.
What is the SMILES notation for 5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene?
The canonical SMILES for 5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene is CCCCC1CCC(c2ccc3c(c2)C=CC2(c4cc(F)c(F)c(F)c4)OC32F)CC1.
What is the InChIKey of 5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene?
The InChIKey is CVHSWKQRAJPNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4O/c1-2-3-4-16-5-7-17(8-6-16)18-9-10-21-19(13-18)11-12-25(26(21,30)31-25)20-14-22(27)24(29)23(28)15-20/h9-17H,2-8H2,1H3.
What are the key properties of 5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene?
5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene has a molecular weight of 430.49 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylcyclohexyl)-7b-fluoro-1a-(3,4,5-trifluorophenyl)naphtho[1,2-b]oxirene is sourced from PubChem (CID 139850100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).