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

C28H27F5 — CID 139883992

IUPAC2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene
SMILESCCCCCCCc1ccc2c(c1)CCc1cc(-c3cc(F)c(C(F)(F)F)c(F)c3)ccc1-2
InChIInChI=1S/C28H27F5/c1-2-3-4-5-6-7-18-8-12-23-20(14-18)9-10-21-15-19(11-13-24(21)23)22-16-25(29)27(26(30)17-22)28(31,32)33/h8,11-17H,2-7,9-10H2,1H3
InChIKeyZLTGSLREADZCIB-UHFFFAOYSA-N
MW458.51 g/mol
LogP8.93
Rot. Bonds7

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

2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene (PubChem CID 139883992) has the molecular formula C28H27F5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene
PubChem CID139883992
Molecular FormulaC28H27F5
Molecular Weight458.51 g/mol
Exact Mass458.20
IUPAC Name2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene
SMILESCCCCCCCc1ccc2c(c1)CCc1cc(-c3cc(F)c(C(F)(F)F)c(F)c3)ccc1-2
InChIInChI=1S/C28H27F5/c1-2-3-4-5-6-7-18-8-12-23-20(14-18)9-10-21-15-19(11-13-24(21)23)22-16-25(29)27(26(30)17-22)28(31,32)33/h8,11-17H,2-7,9-10H2,1H3
InChIKeyZLTGSLREADZCIB-UHFFFAOYSA-N
XLogP8.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-ethyl-9,10-dihydrophenanthrene
CID 139883642
7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene
CID 139883296
3-fluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883300
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-pentyl-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377916
2-hexyl-7-[2-(3,4,5-trifluorophenyl)ethynyl]-9,10-dihydrophenanthrene
CID 139883306
1,3-difluoro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9H-fluorene
CID 139883768
5-octyl-2,3-dihydroinden-1-one
CID 67248522
7-butyl-2-(4-chlorophenyl)-3-fluoro-9,10-dihydrophenanthrene
CID 139883454
2-(3,4-difluorophenyl)-1-fluoro-7-heptyl-9H-fluorene
CID 139883894
1,3-difluoro-5-[2-[2-fluoro-4-(4-pentylphenyl)phenyl]ethynyl]-2-(trifluoromethyl)benzene
CID 144975667

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene?
The IUPAC name of 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene (CID 139883992) is 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene.
What is the SMILES notation for 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene?
The canonical SMILES for 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene is CCCCCCCc1ccc2c(c1)CCc1cc(-c3cc(F)c(C(F)(F)F)c(F)c3)ccc1-2.
What is the InChIKey of 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene?
The InChIKey is ZLTGSLREADZCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5/c1-2-3-4-5-6-7-18-8-12-23-20(14-18)9-10-21-15-19(11-13-24(21)23)22-16-25(29)27(26(30)17-22)28(31,32)33/h8,11-17H,2-7,9-10H2,1H3.
What are the key properties of 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene?
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene has a molecular weight of 458.51 g/mol, XLogP of 8.93, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene is sourced from PubChem (CID 139883992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).