2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol

C25H20F8O — CID 173305838

IUPAC2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol
SMILESCCCCc1ccc(-c2c(O)cc(F)c(CCc3cc(F)c(C(F)(F)F)c(F)c3)c2F)c(F)c1
InChIInChI=1S/C25H20F8O/c1-2-3-4-13-5-7-15(17(26)9-13)22-21(34)12-18(27)16(24(22)30)8-6-14-10-19(28)23(20(29)11-14)25(31,32)33/h5,7,9-12,34H,2-4,6,8H2,1H3
InChIKeyYFUJNUGAVCGUSN-UHFFFAOYSA-N
MW488.42 g/mol
LogP7.90
Rot. Bonds7

About 2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol

2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol (PubChem CID 173305838) has the molecular formula C25H20F8O and a molecular weight of 488.42 g/mol. Its IUPAC name is 2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol.

Molecular Properties

Compound Name2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol
PubChem CID173305838
Molecular FormulaC25H20F8O
Molecular Weight488.42 g/mol
Exact Mass488.14
IUPAC Name2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol
SMILESCCCCc1ccc(-c2c(O)cc(F)c(CCc3cc(F)c(C(F)(F)F)c(F)c3)c2F)c(F)c1
InChIInChI=1S/C25H20F8O/c1-2-3-4-13-5-7-15(17(26)9-13)22-21(34)12-18(27)16(24(22)30)8-6-14-10-19(28)23(20(29)11-14)25(31,32)33/h5,7,9-12,34H,2-4,6,8H2,1H3
InChIKeyYFUJNUGAVCGUSN-UHFFFAOYSA-N
XLogP7.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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-(trifluoromethyl)phenyl]ethyl]-2-(4-ethylphenyl)-3,5-difluorophenol
CID 173305737
2-(4-butylphenyl)-3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethyl]phenol
CID 173325915
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856361
6-(4-butyl-2-fluorophenyl)-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139874635
4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-3,5-difluoro-2-(4-propylphenyl)phenol
CID 173305724
7-butyl-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluoro-9,10-dihydrophenanthrene
CID 139883296
5-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,3-difluoro-2-(trifluoromethyl)benzene
CID 144975580
6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-1-fluoronaphthalene
CID 139874812
5-(4-butyl-2-fluorophenyl)-2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluorobenzene;5-(4-butyl-2-fluorophenyl)-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-hexylphenyl)benzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene;2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-(2-fluoro-4-pentylphenyl)benzene
CID 159900691
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
4-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-2-(4-ethylphenyl)-3,5-difluorophenol
CID 173305926

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol?
The IUPAC name of 2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol (CID 173305838) is 2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol.
What is the SMILES notation for 2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol?
The canonical SMILES for 2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol is CCCCc1ccc(-c2c(O)cc(F)c(CCc3cc(F)c(C(F)(F)F)c(F)c3)c2F)c(F)c1.
What is the InChIKey of 2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol?
The InChIKey is YFUJNUGAVCGUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F8O/c1-2-3-4-13-5-7-15(17(26)9-13)22-21(34)12-18(27)16(24(22)30)8-6-14-10-19(28)23(20(29)11-14)25(31,32)33/h5,7,9-12,34H,2-4,6,8H2,1H3.
What are the key properties of 2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol?
2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol has a molecular weight of 488.42 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2-fluorophenyl)-4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-3,5-difluorophenol is sourced from PubChem (CID 173305838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).