7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C24H21F7O — CID 91365040

IUPAC7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCC=CC1CCC2c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3CCC2C1
InChIInChI=1S/C24H21F7O/c1-2-3-12-4-6-15-13(8-12)5-7-16-17(15)11-18(25)21(22(16)28)14-9-19(26)23(20(27)10-14)32-24(29,30)31/h2-3,9-13,15H,4-8H2,1H3
InChIKeyYFJNVECWPYKYCA-UHFFFAOYSA-N
MW458.42 g/mol
LogP7.83
Rot. Bonds3

About 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 91365040) has the molecular formula C24H21F7O and a molecular weight of 458.42 g/mol. Its IUPAC name is 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID91365040
Molecular FormulaC24H21F7O
Molecular Weight458.42 g/mol
Exact Mass458.15
IUPAC Name7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCC=CC1CCC2c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3CCC2C1
InChIInChI=1S/C24H21F7O/c1-2-3-12-4-6-15-13(8-12)5-7-16-17(15)11-18(25)21(22(16)28)14-9-19(26)23(20(27)10-14)32-24(29,30)31/h2-3,9-13,15H,4-8H2,1H3
InChIKeyYFJNVECWPYKYCA-UHFFFAOYSA-N
XLogP7.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 91461392
6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 90774885
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22382930
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867167
(2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 87877219
2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869120
2-[4-(3,5-difluoro-4-methoxyphenyl)-3,5-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139869134
4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22045338
4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22045418
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 22045200
1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
CID 67589680
4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22044623

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The IUPAC name of 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) is 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The canonical SMILES for 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is CC=CC1CCC2c3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3CCC2C1.
What is the InChIKey of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The InChIKey is YFJNVECWPYKYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F7O/c1-2-3-12-4-6-15-13(8-12)5-7-16-17(15)11-18(25)21(22(16)28)14-9-19(26)23(20(27)10-14)32-24(29,30)31/h2-3,9-13,15H,4-8H2,1H3.
What are the key properties of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 458.42 g/mol, XLogP of 7.83, 3 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]-6,8-difluoro-2-prop-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 91365040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).