2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene

C26H29F5 — CID 22045593

IUPAC2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESCCCC1CCc2c(ccc3c2CCC(CCc2cc(F)c(C(F)(F)F)c(F)c2)C3)C1
InChIInChI=1S/C26H29F5/c1-2-3-16-6-10-21-19(12-16)8-9-20-13-17(7-11-22(20)21)4-5-18-14-23(27)25(24(28)15-18)26(29,30)31/h8-9,14-17H,2-7,10-13H2,1H3
InChIKeyGTMBQINTQDBOIQ-UHFFFAOYSA-N
MW436.51 g/mol
LogP7.63
Rot. Bonds5

About 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene

2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene (PubChem CID 22045593) has the molecular formula C26H29F5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene.

Molecular Properties

Compound Name2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene
PubChem CID22045593
Molecular FormulaC26H29F5
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene
SMILESCCCC1CCc2c(ccc3c2CCC(CCc2cc(F)c(C(F)(F)F)c(F)c2)C3)C1
InChIInChI=1S/C26H29F5/c1-2-3-16-6-10-21-19(12-16)8-9-20-13-17(7-11-22(20)21)4-5-18-14-23(27)25(24(28)15-18)26(29,30)31/h8-9,14-17H,2-7,10-13H2,1H3
InChIKeyGTMBQINTQDBOIQ-UHFFFAOYSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840169
1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 20654364
6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848441
1,3-difluoro-5-[2-(4-oct-4-enylcyclohexyl)ethyl]-2-(trifluoromethyl)benzene
CID 54550243
5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139849152
2-[2-(2,6-difluoro-4-propylphenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849671
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848684
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 67589559
2,5-difluoro-4-(7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthren-2-yl)benzonitrile
CID 22045336
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
2-[2-(4-ethylphenyl)ethyl]-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139848750
2-[2-(4-butyl-2,6-difluorophenyl)ethyl]-7,8-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849189

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The IUPAC name of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene (CID 22045593) is 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene.
What is the SMILES notation for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The canonical SMILES for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene is CCCC1CCc2c(ccc3c2CCC(CCc2cc(F)c(C(F)(F)F)c(F)c2)C3)C1.
What is the InChIKey of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene?
The InChIKey is GTMBQINTQDBOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5/c1-2-3-16-6-10-21-19(12-16)8-9-20-13-17(7-11-22(20)21)4-5-18-14-23(27)25(24(28)15-18)26(29,30)31/h8-9,14-17H,2-7,10-13H2,1H3.
What are the key properties of 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene?
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene has a molecular weight of 436.51 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene is sourced from PubChem (CID 22045593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).