3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene

C25H27F3O — CID 118891328

IUPAC3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene
SMILESC/C=C/C1CCC(c2ccc3c(c2F)Oc2c(cc(CCC)c(F)c2F)C3)CC1
InChIInChI=1S/C25H27F3O/c1-3-5-15-7-9-16(10-8-15)20-12-11-18-14-19-13-17(6-4-2)21(26)23(28)25(19)29-24(18)22(20)27/h3,5,11-13,15-16H,4,6-10,14H2,1-2H3/b5-3+
InChIKeyRJSCBBYSZUZIPU-HWKANZROSA-N
MW400.48 g/mol
LogP7.60
Rot. Bonds4

About 3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene

3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene (PubChem CID 118891328) has the molecular formula C25H27F3O and a molecular weight of 400.48 g/mol. Its IUPAC name is 3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene.

Molecular Properties

Compound Name3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene
PubChem CID118891328
Molecular FormulaC25H27F3O
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene
SMILESC/C=C/C1CCC(c2ccc3c(c2F)Oc2c(cc(CCC)c(F)c2F)C3)CC1
InChIInChI=1S/C25H27F3O/c1-3-5-15-7-9-16(10-8-15)20-12-11-18-14-19-13-17(6-4-2)21(26)23(28)25(19)29-24(18)22(20)27/h3,5,11-13,15-16H,4,6-10,14H2,1-2H3/b5-3+
InChIKeyRJSCBBYSZUZIPU-HWKANZROSA-N
XLogP7.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(2,2-difluoroethenyl)cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891244
6-[4-[(E)-3,6-dimethyloct-1-enyl]cyclohexyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 144734074
3,4,5-trifluoro-6-[4-(3-fluoropropyl)cyclohexyl]-2-propyl-9H-xanthene
CID 118891238
6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891250
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-2,3-difluoro-4-propylbenzene
CID 88977772
3,4,5-trifluoro-2-propyl-6-[2-(5-propyloxan-2-yl)ethyl]-9H-xanthene
CID 118891441
6-[difluoro-(4-propylcyclohexyl)methoxy]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891189
1-butyl-4-[4-[2,3-difluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]phenyl]phenyl]-2,3-difluorobenzene
CID 67738341
2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene
CID 118891234
3,4,5-trifluoro-2-propyl-6-[2-[5-(4-propylcyclohexyl)oxan-2-yl]ethyl]-9H-xanthene
CID 118891106
2-[4-(2,2-difluoroethenyl)cyclohexyl]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891129
1-[(E)-2-[4-(2,3-difluoro-4-propylphenyl)cyclohexyl]ethenyl]-4-ethyl-2,3-difluorobenzene
CID 58140997

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene?
The IUPAC name of 3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene (CID 118891328) is 3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene.
What is the SMILES notation for 3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene?
The canonical SMILES for 3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene is C/C=C/C1CCC(c2ccc3c(c2F)Oc2c(cc(CCC)c(F)c2F)C3)CC1.
What is the InChIKey of 3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene?
The InChIKey is RJSCBBYSZUZIPU-HWKANZROSA-N. The full InChI is InChI=1S/C25H27F3O/c1-3-5-15-7-9-16(10-8-15)20-12-11-18-14-19-13-17(6-4-2)21(26)23(28)25(19)29-24(18)22(20)27/h3,5,11-13,15-16H,4,6-10,14H2,1-2H3/b5-3+.
What are the key properties of 3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene?
3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene has a molecular weight of 400.48 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene is sourced from PubChem (CID 118891328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).