2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene

C24H25F3 — CID 22044609

IUPAC2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESC=CCCC1CCc2c(ccc3c2CCC(c2cc(F)c(F)c(F)c2)C3)C1
InChIInChI=1S/C24H25F3/c1-2-3-4-15-5-9-20-17(11-15)6-7-18-12-16(8-10-21(18)20)19-13-22(25)24(27)23(26)14-19/h2,6-7,13-16H,1,3-5,8-12H2
InChIKeyPVVRMXAGTGPFCA-UHFFFAOYSA-N
MW370.46 g/mol
LogP6.45
Rot. Bonds4

About 2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene

2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene (PubChem CID 22044609) has the molecular formula C24H25F3 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene.

Molecular Properties

Compound Name2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
PubChem CID22044609
Molecular FormulaC24H25F3
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESC=CCCC1CCc2c(ccc3c2CCC(c2cc(F)c(F)c(F)c2)C3)C1
InChIInChI=1S/C24H25F3/c1-2-3-4-15-5-9-20-17(11-15)6-7-18-12-16(8-10-21(18)20)19-13-22(25)24(27)23(26)14-19/h2,6-7,13-16H,1,3-5,8-12H2
InChIKeyPVVRMXAGTGPFCA-UHFFFAOYSA-N
XLogP6.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-but-3-enyl-7-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045227
2-[4-(4-but-3-enylcyclohexyl)phenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139848835
2-(3,4-difluorophenyl)-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045541
2-[(E)-but-1-enyl]-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045249
2-but-3-enyl-5-fluoro-6-(fluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 91291954
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
4-(6-but-3-enyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)-2-fluorobenzonitrile
CID 58839635
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-[(E)-pent-3-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045098
2-but-3-enyl-6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 58840028
1,2,3-trifluoro-5-(4-pent-4-enylcyclohexyl)benzene
CID 54212260
6-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 139864970
2-[4-(4-but-3-enylcyclohexyl)phenyl]-6-ethyl-1,2,3,4-tetrahydronaphthalene
CID 139849353

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The IUPAC name of 2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene (CID 22044609) is 2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene.
What is the SMILES notation for 2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The canonical SMILES for 2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene is C=CCCC1CCc2c(ccc3c2CCC(c2cc(F)c(F)c(F)c2)C3)C1.
What is the InChIKey of 2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The InChIKey is PVVRMXAGTGPFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3/c1-2-3-4-15-5-9-20-17(11-15)6-7-18-12-16(8-10-21(18)20)19-13-22(25)24(27)23(26)14-19/h2,6-7,13-16H,1,3-5,8-12H2.
What are the key properties of 2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene?
2-but-3-enyl-7-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene has a molecular weight of 370.46 g/mol, XLogP of 6.45, 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-(3,4,5-trifluorophenyl)-1,2,3,4,5,6,7,8-octahydrophenanthrene is sourced from PubChem (CID 22044609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).