3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene

C23H25F3O — CID 71170586

IUPAC3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene
SMILESCCCCC1COC2c3ccc(-c4cc(F)c(F)c(F)c4)cc3CCC2C1
InChIInChI=1S/C23H25F3O/c1-2-3-4-14-9-17-6-5-16-10-15(7-8-19(16)23(17)27-13-14)18-11-20(24)22(26)21(25)12-18/h7-8,10-12,14,17,23H,2-6,9,13H2,1H3
InChIKeyJDEFRSWUIOJXOR-UHFFFAOYSA-N
MW374.45 g/mol
LogP6.60
Rot. Bonds4

About 3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene

3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene (PubChem CID 71170586) has the molecular formula C23H25F3O and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene.

Molecular Properties

Compound Name3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene
PubChem CID71170586
Molecular FormulaC23H25F3O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene
SMILESCCCCC1COC2c3ccc(-c4cc(F)c(F)c(F)c4)cc3CCC2C1
InChIInChI=1S/C23H25F3O/c1-2-3-4-14-9-17-6-5-16-10-15(7-8-19(16)23(17)27-13-14)18-11-20(24)22(26)21(25)12-18/h7-8,10-12,14,17,23H,2-6,9,13H2,1H3
InChIKeyJDEFRSWUIOJXOR-UHFFFAOYSA-N
XLogP6.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852113
2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile
CID 22045269
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
CID 118593455
4-[6-(4-butylcyclohexyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139853417
2-heptyl-6-[4-(3,4,5-trifluorophenyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384775
1-[7-(3,4,5-trifluorophenyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl]ethanol
CID 67265229
2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane
CID 156564860
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
5-butyl-2-[4-(2,3-difluoro-4-propylphenyl)-2-fluorophenyl]oxane
CID 126764454
5-butyl-2-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]oxane
CID 126764442
5-(4-butylcyclohexyl)-2-[6-(3,4,5-trifluorophenyl)oxan-3-yl]-1,3-dioxane
CID 25031641

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene?
The IUPAC name of 3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene (CID 71170586) is 3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene.
What is the SMILES notation for 3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene?
The canonical SMILES for 3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene is CCCCC1COC2c3ccc(-c4cc(F)c(F)c(F)c4)cc3CCC2C1.
What is the InChIKey of 3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene?
The InChIKey is JDEFRSWUIOJXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3O/c1-2-3-4-14-9-17-6-5-16-10-15(7-8-19(16)23(17)27-13-14)18-11-20(24)22(26)21(25)12-18/h7-8,10-12,14,17,23H,2-6,9,13H2,1H3.
What are the key properties of 3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene?
3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene has a molecular weight of 374.45 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-(3,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-benzo[h]chromene is sourced from PubChem (CID 71170586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).