2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene

C25H17F7O — CID 139883815

IUPAC2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene
SMILESCCCCc1ccc2c(cc(F)c3cc(-c4cc(F)c(OC(F)(F)F)c(F)c4)ccc32)c1F
InChIInChI=1S/C25H17F7O/c1-2-3-4-13-5-7-17-16-8-6-14(9-18(16)20(26)12-19(17)23(13)29)15-10-21(27)24(22(28)11-15)33-25(30,31)32/h5-12H,2-4H2,1H3
InChIKeyNVRWUGWLXBNWPU-UHFFFAOYSA-N
MW466.40 g/mol
LogP8.46
Rot. Bonds5

About 2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene

2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene (PubChem CID 139883815) has the molecular formula C25H17F7O and a molecular weight of 466.40 g/mol. Its IUPAC name is 2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene.

Molecular Properties

Compound Name2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene
PubChem CID139883815
Molecular FormulaC25H17F7O
Molecular Weight466.40 g/mol
Exact Mass466.12
IUPAC Name2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene
SMILESCCCCc1ccc2c(cc(F)c3cc(-c4cc(F)c(OC(F)(F)F)c(F)c4)ccc32)c1F
InChIInChI=1S/C25H17F7O/c1-2-3-4-13-5-7-17-16-8-6-14(9-18(16)20(26)12-19(17)23(13)29)15-10-21(27)24(22(28)11-15)33-25(30,31)32/h5-12H,2-4H2,1H3
InChIKeyNVRWUGWLXBNWPU-UHFFFAOYSA-N
XLogP8.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.40
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 139884143
2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene
CID 139884213
1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 22045652
7-(4-chloro-3,5-difluorophenyl)-1,9-difluoro-2-pentylphenanthrene
CID 139884018
7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-hexylphenanthrene
CID 139884181
7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene
CID 139884419
7-(4-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene
CID 22044692
7-(3,4-difluorophenyl)-2-ethyl-1,9-difluorophenanthrene
CID 139883287
1-butyl-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436412
2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine
CID 139871071
5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine
CID 139874599
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene?
The IUPAC name of 2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene (CID 139883815) is 2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene.
What is the SMILES notation for 2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene?
The canonical SMILES for 2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene is CCCCc1ccc2c(cc(F)c3cc(-c4cc(F)c(OC(F)(F)F)c(F)c4)ccc32)c1F.
What is the InChIKey of 2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene?
The InChIKey is NVRWUGWLXBNWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F7O/c1-2-3-4-13-5-7-17-16-8-6-14(9-18(16)20(26)12-19(17)23(13)29)15-10-21(27)24(22(28)11-15)33-25(30,31)32/h5-12H,2-4H2,1H3.
What are the key properties of 2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene?
2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene has a molecular weight of 466.40 g/mol, XLogP of 8.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene is sourced from PubChem (CID 139883815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).