7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C24H24F6O — CID 22045200

IUPAC7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCCCC1CCC2c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)cc3CCC2C1
InChIInChI=1S/C24H24F6O/c1-2-3-13-4-7-17-14(8-13)5-6-15-9-19(20(25)12-18(15)17)16-10-21(26)23(22(27)11-16)31-24(28,29)30/h9-14,17H,2-8H2,1H3
InChIKeyQVNKEUAXXACJNU-UHFFFAOYSA-N
MW442.44 g/mol
LogP7.92
Rot. Bonds4

About 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 22045200) has the molecular formula C24H24F6O and a molecular weight of 442.44 g/mol. Its IUPAC name is 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID22045200
Molecular FormulaC24H24F6O
Molecular Weight442.44 g/mol
Exact Mass442.17
IUPAC Name7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCCCC1CCC2c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)cc3CCC2C1
InChIInChI=1S/C24H24F6O/c1-2-3-13-4-7-17-14(8-13)5-6-15-9-19(20(25)12-18(15)17)16-10-21(26)23(22(27)11-16)31-24(28,29)30/h9-14,17H,2-8H2,1H3
InChIKeyQVNKEUAXXACJNU-UHFFFAOYSA-N
XLogP7.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22383228
7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 22045643
(3R)-7-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-6-fluoro-3-(4-propylcyclohexyl)-3,4-dihydro-2H-chromene
CID 88997738
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384304
4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22045418
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
CID 140749869
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
2-(4-butylcyclohexyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852159
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22385097
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
7-fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 58839845
2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile
CID 22045269

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The IUPAC name of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 22045200) is 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The canonical SMILES for 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is CCCC1CCC2c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)cc3CCC2C1.
What is the InChIKey of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The InChIKey is QVNKEUAXXACJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6O/c1-2-3-13-4-7-17-14(8-13)5-6-15-9-19(20(25)12-18(15)17)16-10-21(26)23(22(27)11-16)31-24(28,29)30/h9-14,17H,2-8H2,1H3.
What are the key properties of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 442.44 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 22045200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).