3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene

C28H27F5O — CID 139883300

IUPAC3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene
SMILESCCCCCCCc1ccc2c(c1)CCc1cc(-c3ccc(OC(F)(F)F)c(F)c3)c(F)cc1-2
InChIInChI=1S/C28H27F5O/c1-2-3-4-5-6-7-18-8-12-22-19(14-18)9-10-20-15-24(25(29)17-23(20)22)21-11-13-27(26(30)16-21)34-28(31,32)33/h8,11-17H,2-7,9-10H2,1H3
InChIKeyHXJZVPILFTVTKO-UHFFFAOYSA-N
MW474.51 g/mol
LogP8.81
Rot. Bonds8

About 3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene

3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene (PubChem CID 139883300) has the molecular formula C28H27F5O and a molecular weight of 474.51 g/mol. Its IUPAC name is 3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene
PubChem CID139883300
Molecular FormulaC28H27F5O
Molecular Weight474.51 g/mol
Exact Mass474.20
IUPAC Name3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene
SMILESCCCCCCCc1ccc2c(c1)CCc1cc(-c3ccc(OC(F)(F)F)c(F)c3)c(F)cc1-2
InChIInChI=1S/C28H27F5O/c1-2-3-4-5-6-7-18-8-12-22-19(14-18)9-10-20-15-24(25(29)17-23(20)22)21-11-13-27(26(30)16-21)34-28(31,32)33/h8,11-17H,2-7,9-10H2,1H3
InChIKeyHXJZVPILFTVTKO-UHFFFAOYSA-N
XLogP8.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene
CID 139883296
7-butyl-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluoro-9H-fluorene
CID 139883707
2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-7-heptyl-9H-fluorene
CID 139884356
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883992
7-butyl-2-(4-chlorophenyl)-3-fluoro-9,10-dihydrophenanthrene
CID 139883454
5-[difluoro-[4-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]phenyl]methoxy]-1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]benzene
CID 59329551
2-pentyl-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377916
3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139961399
2-[difluoro-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328486
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59329909
2-(4-chlorophenyl)-3-fluoro-7-hexyl-9H-fluorene
CID 139884027

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene?
The IUPAC name of 3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene (CID 139883300) is 3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene.
What is the SMILES notation for 3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene?
The canonical SMILES for 3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene is CCCCCCCc1ccc2c(c1)CCc1cc(-c3ccc(OC(F)(F)F)c(F)c3)c(F)cc1-2.
What is the InChIKey of 3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene?
The InChIKey is HXJZVPILFTVTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5O/c1-2-3-4-5-6-7-18-8-12-22-19(14-18)9-10-20-15-24(25(29)17-23(20)22)21-11-13-27(26(30)16-21)34-28(31,32)33/h8,11-17H,2-7,9-10H2,1H3.
What are the key properties of 3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene?
3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene has a molecular weight of 474.51 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene is sourced from PubChem (CID 139883300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).