2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol

C24H21F5O — CID 173325915

IUPAC2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol
SMILESCCCCc1ccc(-c2c(O)cc(F)c(CCc3cc(F)c(F)c(F)c3)c2F)cc1
InChIInChI=1S/C24H21F5O/c1-2-3-4-14-5-8-16(9-6-14)22-21(30)13-18(25)17(23(22)28)10-7-15-11-19(26)24(29)20(27)12-15/h5-6,8-9,11-13,30H,2-4,7,10H2,1H3
InChIKeyABUNSDLIWMZOGA-UHFFFAOYSA-N
MW420.42 g/mol
LogP6.88
Rot. Bonds7

About 2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol

2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol (PubChem CID 173325915) has the molecular formula C24H21F5O and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol.

Molecular Properties

Compound Name2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol
PubChem CID173325915
Molecular FormulaC24H21F5O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol
SMILESCCCCc1ccc(-c2c(O)cc(F)c(CCc3cc(F)c(F)c(F)c3)c2F)cc1
InChIInChI=1S/C24H21F5O/c1-2-3-4-14-5-8-16(9-6-14)22-21(30)13-18(25)17(23(22)28)10-7-15-11-19(26)24(29)20(27)12-15/h5-6,8-9,11-13,30H,2-4,7,10H2,1H3
InChIKeyABUNSDLIWMZOGA-UHFFFAOYSA-N
XLogP6.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluoro-2-(4-propylphenyl)phenol
CID 173305642
4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-3,5-difluoro-2-(4-propylphenyl)phenol
CID 173305724
4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(4-ethylphenyl)-3,5-difluorophenol
CID 173305737
2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol
CID 173305838
4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-2-(4-ethylphenyl)-3,5-difluorophenol
CID 173305926
6-(4-butylphenyl)-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871424
6-(4-butyl-2,6-difluorophenyl)-1,8-difluoronaphthalen-2-ol
CID 139849915
6-(4-butylphenyl)-1,8-difluoronaphthalen-2-ol
CID 139849914
4-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluoro-2-(4-octylphenyl)phenol
CID 173325900
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
6-[2-[4-[2-(4-butyl-2,6-difluorophenyl)ethyl]phenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139857235
5-[4-[4-(4-butylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;5-[4-[4-(4-ethylphenyl)phenyl]phenyl]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[4-[4-(4-pentylphenyl)phenyl]phenyl]benzene;1,2,3-trifluoro-5-[4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 157287017

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol?
The IUPAC name of 2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol (CID 173325915) is 2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol.
What is the SMILES notation for 2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol?
The canonical SMILES for 2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol is CCCCc1ccc(-c2c(O)cc(F)c(CCc3cc(F)c(F)c(F)c3)c2F)cc1.
What is the InChIKey of 2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol?
The InChIKey is ABUNSDLIWMZOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5O/c1-2-3-4-14-5-8-16(9-6-14)22-21(30)13-18(25)17(23(22)28)10-7-15-11-19(26)24(29)20(27)12-15/h5-6,8-9,11-13,30H,2-4,7,10H2,1H3.
What are the key properties of 2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol?
2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol has a molecular weight of 420.42 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol is sourced from PubChem (CID 173325915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).