7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C26H26F4 — CID 22045643

IUPAC7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCCCC1CCC2c3ccc(C#Cc4ccc(C(F)(F)F)c(F)c4)cc3CCC2C1
InChIInChI=1S/C26H26F4/c1-2-3-17-6-11-22-20(14-17)9-10-21-15-18(7-12-23(21)22)4-5-19-8-13-24(25(27)16-19)26(28,29)30/h7-8,12-13,15-17,20,22H,2-3,6,9-11,14H2,1H3
InChIKeyBDUFVDDRIMLWNE-UHFFFAOYSA-N
MW414.49 g/mol
LogP7.49
Rot. Bonds2

About 7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 22045643) has the molecular formula C26H26F4 and a molecular weight of 414.49 g/mol. Its IUPAC name is 7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID22045643
Molecular FormulaC26H26F4
Molecular Weight414.49 g/mol
Exact Mass414.20
IUPAC Name7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCCCC1CCC2c3ccc(C#Cc4ccc(C(F)(F)F)c(F)c4)cc3CCC2C1
InChIInChI=1S/C26H26F4/c1-2-3-17-6-11-22-20(14-17)9-10-21-15-18(7-12-23(21)22)4-5-19-8-13-24(25(27)16-19)26(28,29)30/h7-8,12-13,15-17,20,22H,2-3,6,9-11,14H2,1H3
InChIKeyBDUFVDDRIMLWNE-UHFFFAOYSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 22044803
2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867569
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 22045200
2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile
CID 22045269
2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22044576
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene
CID 22044552
(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-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene
CID 22045166
6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139850828
7-fluoro-2-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 139865475
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851555
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The IUPAC name of 7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 22045643) is 7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for 7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The canonical SMILES for 7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is CCCC1CCC2c3ccc(C#Cc4ccc(C(F)(F)F)c(F)c4)cc3CCC2C1.
What is the InChIKey of 7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The InChIKey is BDUFVDDRIMLWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4/c1-2-3-17-6-11-22-20(14-17)9-10-21-15-18(7-12-23(21)22)4-5-19-8-13-24(25(27)16-19)26(28,29)30/h7-8,12-13,15-17,20,22H,2-3,6,9-11,14H2,1H3.
What are the key properties of 7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 414.49 g/mol, XLogP of 7.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 22045643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).