7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene

C25H20F6 — CID 139883296

IUPAC7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene
SMILESCCCCc1ccc2c(c1)CCc1cc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)cc1-2
InChIInChI=1S/C25H20F6/c1-2-3-4-14-5-8-18-15(9-14)6-7-16-10-20(21(26)13-19(16)18)17-11-22(27)24(23(28)12-17)25(29,30)31/h5,8-13H,2-4,6-7H2,1H3
InChIKeyGPXBNMOCGJCEBD-UHFFFAOYSA-N
MW434.42 g/mol
LogP7.90
Rot. Bonds4

About 7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene

7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene (PubChem CID 139883296) has the molecular formula C25H20F6 and a molecular weight of 434.42 g/mol. Its IUPAC name is 7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene
PubChem CID139883296
Molecular FormulaC25H20F6
Molecular Weight434.42 g/mol
Exact Mass434.15
IUPAC Name7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene
SMILESCCCCc1ccc2c(c1)CCc1cc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)cc1-2
InChIInChI=1S/C25H20F6/c1-2-3-4-14-5-8-18-15(9-14)6-7-16-10-20(21(26)13-19(16)18)17-11-22(27)24(23(28)12-17)25(29,30)31/h5,8-13H,2-4,6-7H2,1H3
InChIKeyGPXBNMOCGJCEBD-UHFFFAOYSA-N
XLogP7.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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
7-butyl-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluoro-9H-fluorene
CID 139883707
3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883300
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-ethyl-9,10-dihydrophenanthrene
CID 139883642
3-fluoro-7-propyl-2-[4-(trifluoromethyl)phenyl]-9H-fluorene
CID 22045482
7-butyl-2-(4-chlorophenyl)-3-fluoro-9H-fluorene
CID 139883423
4-(7-butyl-3-fluoro-9H-fluoren-2-yl)benzonitrile
CID 22044840
2-(4-chlorophenyl)-3-fluoro-7-hexyl-9H-fluorene
CID 139884027
1-fluoro-7-hexyl-2-(3,4,5-trifluorophenyl)-9,10-dihydrophenanthrene
CID 139883671
2-butyl-7-[4-(trifluoromethyl)phenyl]-9H-fluorene
CID 139883468
2-(4-chlorophenyl)-7-ethyl-3-fluoro-9,10-dihydrophenanthrene
CID 139883628

Frequently Asked Questions

What is the IUPAC name of 7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene?
The IUPAC name of 7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene (CID 139883296) is 7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene.
What is the SMILES notation for 7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene?
The canonical SMILES for 7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene is CCCCc1ccc2c(c1)CCc1cc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)cc1-2.
What is the InChIKey of 7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene?
The InChIKey is GPXBNMOCGJCEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6/c1-2-3-4-14-5-8-18-15(9-14)6-7-16-10-20(21(26)13-19(16)18)17-11-22(27)24(23(28)12-17)25(29,30)31/h5,8-13H,2-4,6-7H2,1H3.
What are the key properties of 7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene?
7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene has a molecular weight of 434.42 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene is sourced from PubChem (CID 139883296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).