2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene

C25H18F6 — CID 139884213

IUPAC2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene
SMILESCCCCc1ccc2c(cc(F)c3cc(-c4ccc(C(F)(F)F)c(F)c4)ccc32)c1F
InChIInChI=1S/C25H18F6/c1-2-3-4-14-5-8-18-17-9-6-15(11-19(17)22(26)13-20(18)24(14)28)16-7-10-21(23(27)12-16)25(29,30)31/h5-13H,2-4H2,1H3
InChIKeyUEYPTESACNVDRN-UHFFFAOYSA-N
MW432.41 g/mol
LogP8.44
Rot. Bonds4

About 2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene

2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene (PubChem CID 139884213) has the molecular formula C25H18F6 and a molecular weight of 432.41 g/mol. Its IUPAC name is 2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene.

Molecular Properties

Compound Name2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene
PubChem CID139884213
Molecular FormulaC25H18F6
Molecular Weight432.41 g/mol
Exact Mass432.13
IUPAC Name2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene
SMILESCCCCc1ccc2c(cc(F)c3cc(-c4ccc(C(F)(F)F)c(F)c4)ccc32)c1F
InChIInChI=1S/C25H18F6/c1-2-3-4-14-5-8-18-17-9-6-15(11-19(17)22(26)13-20(18)24(14)28)16-7-10-21(23(27)12-16)25(29,30)31/h5-13H,2-4H2,1H3
InChIKeyUEYPTESACNVDRN-UHFFFAOYSA-N
XLogP8.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,9-difluorophenanthrene
CID 139883815
2-butyl-1,9-difluoro-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 139884143
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-chloro-3-fluorophenyl)-1,9-difluoro-2-propylphenanthrene
CID 22044692
1,9-difluoro-2-propyl-7-[4-(trifluoromethoxy)phenyl]phenanthrene
CID 22045652
7-[4-(difluoromethoxy)phenyl]-1,9-difluoro-2-hexylphenanthrene
CID 139884419
7-(3,4-difluorophenyl)-2-ethyl-1,9-difluorophenanthrene
CID 139883287
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-(4-propylphenyl)naphthalene
CID 139873971
2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptylpyridine
CID 139874836
2-fluoro-4-(2-propylphenyl)-1-(trifluoromethyl)benzene
CID 122488056
4-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 22437537

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene?
The IUPAC name of 2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene (CID 139884213) is 2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene.
What is the SMILES notation for 2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene?
The canonical SMILES for 2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene is CCCCc1ccc2c(cc(F)c3cc(-c4ccc(C(F)(F)F)c(F)c4)ccc32)c1F.
What is the InChIKey of 2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene?
The InChIKey is UEYPTESACNVDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6/c1-2-3-4-14-5-8-18-17-9-6-15(11-19(17)22(26)13-20(18)24(14)28)16-7-10-21(23(27)12-16)25(29,30)31/h5-13H,2-4H2,1H3.
What are the key properties of 2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene?
2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene has a molecular weight of 432.41 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,9-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]phenanthrene is sourced from PubChem (CID 139884213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).