(1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C25H24F6 — CID 87905415

IUPAC(1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCC/C=C/[C@@H]1CC[C@H]2c3cc(F)cc(F)c3CC[C@@H]2[C@H]1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C25H24F6/c1-2-3-4-14-5-7-17-19(9-8-18-20(17)12-16(26)13-22(18)27)24(14)15-6-10-21(23(28)11-15)25(29,30)31/h3-4,6,10-14,17,19,24H,2,5,7-9H2,1H3/b4-3+/t14-,17-,19+,24-/m1/s1
InChIKeyQVWCJTMUQKRQLJ-OQXMMKABSA-N
MW438.46 g/mol
LogP7.93
Rot. Bonds3

About (1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

(1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 87905415) has the molecular formula C25H24F6 and a molecular weight of 438.46 g/mol. Its IUPAC name is (1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name(1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID87905415
Molecular FormulaC25H24F6
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name(1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCC/C=C/[C@@H]1CC[C@H]2c3cc(F)cc(F)c3CC[C@@H]2[C@H]1c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C25H24F6/c1-2-3-4-14-5-7-17-19(9-8-18-20(17)12-16(26)13-22(18)27)24(14)15-6-10-21(23(28)11-15)25(29,30)31/h3-4,6,10-14,17,19,24H,2,5,7-9H2,1H3/b4-3+/t14-,17-,19+,24-/m1/s1
InChIKeyQVWCJTMUQKRQLJ-OQXMMKABSA-N
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The IUPAC name of (1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 87905415) is (1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for (1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The canonical SMILES for (1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is CC/C=C/[C@@H]1CC[C@H]2c3cc(F)cc(F)c3CC[C@@H]2[C@H]1c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of (1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The InChIKey is QVWCJTMUQKRQLJ-OQXMMKABSA-N. The full InChI is InChI=1S/C25H24F6/c1-2-3-4-14-5-7-17-19(9-8-18-20(17)12-16(26)13-22(18)27)24(14)15-6-10-21(23(28)11-15)25(29,30)31/h3-4,6,10-14,17,19,24H,2,5,7-9H2,1H3/b4-3+/t14-,17-,19+,24-/m1/s1.
What are the key properties of (1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
(1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 438.46 g/mol, XLogP of 7.93, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aR,10aS)-2-[(E)-but-1-enyl]-6,8-difluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 87905415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).