2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C25H33F3 — CID 22044728

IUPAC2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESC=CCCC1CCC2C(CCC3CC(c4ccc(C(F)(F)F)cc4)CCC32)C1
InChIInChI=1S/C25H33F3/c1-2-3-4-17-5-13-23-20(15-17)6-7-21-16-19(10-14-24(21)23)18-8-11-22(12-9-18)25(26,27)28/h2,8-9,11-12,17,19-21,23-24H,1,3-7,10,13-16H2
InChIKeyAQEHYROYEGPCJY-UHFFFAOYSA-N
MW390.53 g/mol
LogP8.00
Rot. Bonds4

About 2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 22044728) has the molecular formula C25H33F3 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID22044728
Molecular FormulaC25H33F3
Molecular Weight390.53 g/mol
Exact Mass390.25
IUPAC Name2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESC=CCCC1CCC2C(CCC3CC(c4ccc(C(F)(F)F)cc4)CCC32)C1
InChIInChI=1S/C25H33F3/c1-2-3-4-17-5-13-23-20(15-17)6-7-21-16-19(10-14-24(21)23)18-8-11-22(12-9-18)25(26,27)28/h2,8-9,11-12,17,19-21,23-24H,1,3-7,10,13-16H2
InChIKeyAQEHYROYEGPCJY-UHFFFAOYSA-N
XLogP8.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 58.00
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-6-[3,5-difluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869402
(2R,4aS,4bS,8aS,10aR)-2-but-3-enyl-7-(4-chloro-3,5-difluorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 21032732
2-prop-2-enoxy-6-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139864740
2-(4-but-3-enylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869655
(2R,4aR,8aR)-2-but-3-enyl-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809752
2-hexyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385313
2-but-3-enyl-6-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866202
(2R,4aR,8aR)-2-but-3-enyl-6-(3,5-difluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809660
2-but-3-enyl-6-[4-(4-chlorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867610
(E)-5-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]pent-2-enenitrile
CID 19613878
2-(4-chlorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22044810
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-methylbenzene
CID 18724321

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of 2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 22044728) is 2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for 2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for 2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is C=CCCC1CCC2C(CCC3CC(c4ccc(C(F)(F)F)cc4)CCC32)C1.
What is the InChIKey of 2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is AQEHYROYEGPCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3/c1-2-3-4-17-5-13-23-20(15-17)6-7-21-16-19(10-14-24(21)23)18-8-11-22(12-9-18)25(26,27)28/h2,8-9,11-12,17,19-21,23-24H,1,3-7,10,13-16H2.
What are the key properties of 2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
2-but-3-enyl-7-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 390.53 g/mol, XLogP of 8.00, 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-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 22044728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).