6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C26H26F6 — CID 90774885

IUPAC6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCCCC=CC1CCC2c3cc(F)c(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3CCC2C1
InChIInChI=1S/C26H26F6/c1-2-3-4-5-15-6-9-18-16(12-15)7-10-19-20(18)14-23(28)24(25(19)29)17-8-11-21(22(27)13-17)26(30,31)32/h4-5,8,11,13-16,18H,2-3,6-7,9-10,12H2,1H3
InChIKeyJRGWKLUQYIYPHR-UHFFFAOYSA-N
MW452.48 g/mol
LogP8.59
Rot. Bonds4

About 6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 90774885) has the molecular formula C26H26F6 and a molecular weight of 452.48 g/mol. Its IUPAC name is 6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID90774885
Molecular FormulaC26H26F6
Molecular Weight452.48 g/mol
Exact Mass452.19
IUPAC Name6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCCCC=CC1CCC2c3cc(F)c(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3CCC2C1
InChIInChI=1S/C26H26F6/c1-2-3-4-5-15-6-9-18-16(12-15)7-10-19-20(18)14-23(28)24(25(19)29)17-8-11-21(22(27)13-17)26(30,31)32/h4-5,8,11,13-16,18H,2-3,6-7,9-10,12H2,1H3
InChIKeyJRGWKLUQYIYPHR-UHFFFAOYSA-N
XLogP8.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 91461392
(2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 87877219
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 91365040
4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22045418
4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22045338
4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22044623
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
2-fluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]phenyl]-1-(trifluoromethyl)benzene
CID 19695183
2-fluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19695440
(1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 87905415
7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 22045643

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The IUPAC name of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 90774885) is 6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for 6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The canonical SMILES for 6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is CCCC=CC1CCC2c3cc(F)c(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3CCC2C1.
What is the InChIKey of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The InChIKey is JRGWKLUQYIYPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6/c1-2-3-4-5-15-6-9-18-16(12-15)7-10-19-20(18)14-23(28)24(25(19)29)17-8-11-21(22(27)13-17)26(30,31)32/h4-5,8,11,13-16,18H,2-3,6-7,9-10,12H2,1H3.
What are the key properties of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 452.48 g/mol, XLogP of 8.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 90774885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).