2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene

C25H26F4 — CID 22045227

IUPAC2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESC=CCCC1CCc2c(ccc3c2CCC(c2ccc(C(F)(F)F)c(F)c2)C3)C1
InChIInChI=1S/C25H26F4/c1-2-3-4-16-5-10-21-19(13-16)6-7-20-14-17(8-11-22(20)21)18-9-12-23(24(26)15-18)25(27,28)29/h2,6-7,9,12,15-17H,1,3-5,8,10-11,13-14H2
InChIKeyMZDXXBVQGSBUJO-UHFFFAOYSA-N
MW402.48 g/mol
LogP7.19
Rot. Bonds4

About 2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene

2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene (PubChem CID 22045227) has the molecular formula C25H26F4 and a molecular weight of 402.48 g/mol. Its IUPAC name is 2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene.

Molecular Properties

Compound Name2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
PubChem CID22045227
Molecular FormulaC25H26F4
Molecular Weight402.48 g/mol
Exact Mass402.20
IUPAC Name2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESC=CCCC1CCc2c(ccc3c2CCC(c2ccc(C(F)(F)F)c(F)c2)C3)C1
InChIInChI=1S/C25H26F4/c1-2-3-4-16-5-10-21-19(13-16)6-7-20-14-17(8-11-22(20)21)18-9-12-23(24(26)15-18)25(27,28)29/h2,6-7,9,12,15-17H,1,3-5,8,10-11,13-14H2
InChIKeyMZDXXBVQGSBUJO-UHFFFAOYSA-N
XLogP7.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22044609
2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045541
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045098
2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139848835
4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile
CID 58839635
4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene
CID 122502250
2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 91291954
2-but-3-enyl-6-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869371
2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-ethyl-1,2,3,4-tetrahydronaphthalene
CID 139849353
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795
2-[(E)-but-1-enyl]-7-(4-chloro-3-fluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045299
6-[4-(4-but-3-enylcyclohexyl)phenyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 139853300

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The IUPAC name of 2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene (CID 22045227) is 2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene.
What is the SMILES notation for 2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The canonical SMILES for 2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene is C=CCCC1CCc2c(ccc3c2CCC(c2ccc(C(F)(F)F)c(F)c2)C3)C1.
What is the InChIKey of 2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The InChIKey is MZDXXBVQGSBUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4/c1-2-3-4-16-5-10-21-19(13-16)6-7-20-14-17(8-11-22(20)21)18-9-12-23(24(26)15-18)25(27,28)29/h2,6-7,9,12,15-17H,1,3-5,8,10-11,13-14H2.
What are the key properties of 2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene?
2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene has a molecular weight of 402.48 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene is sourced from PubChem (CID 22045227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).