1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene

C25H24F4OS — CID 54014319

IUPAC1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene
SMILESCC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C25H24F4OS/c1-24(2,19-11-13-21(14-12-19)31-25(27,28)29)16-6-7-18-10-15-22(26)23(17-18)30-20-8-4-3-5-9-20/h3-5,8-15,17H,6-7,16H2,1-2H3
InChIKeyKUNWAUNJUZFMJA-UHFFFAOYSA-N
MW448.53 g/mol
LogP8.53
Rot. Bonds8

About 1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene

1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene (PubChem CID 54014319) has the molecular formula C25H24F4OS and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene.

Molecular Properties

Compound Name1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene
PubChem CID54014319
Molecular FormulaC25H24F4OS
Molecular Weight448.53 g/mol
Exact Mass448.15
IUPAC Name1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene
SMILESCC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C25H24F4OS/c1-24(2,19-11-13-21(14-12-19)31-25(27,28)29)16-6-7-18-10-15-22(26)23(17-18)30-20-8-4-3-5-9-20/h3-5,8-15,17H,6-7,16H2,1-2H3
InChIKeyKUNWAUNJUZFMJA-UHFFFAOYSA-N
XLogP8.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868
1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene
CID 70390745
1-fluoro-4-[4-methyl-4-(3-methylphenyl)pentyl]-2-phenoxybenzene
CID 21269757
4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene
CID 21269768
1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
CID 15582659
2-(4-bromophenoxy)-4-[4-(4-ethoxyphenyl)-4-methylpentyl]-1-fluorobenzene
CID 21269692
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70414183
6-(4-fluoro-3-phenoxyphenyl)-3-methyl-3-(4-propan-2-yloxyphenyl)hexan-2-one
CID 139767367
1,2-diethoxy-4-[6-(4-fluoro-3-phenoxyphenyl)-3-methylhex-1-en-3-yl]benzene
CID 70412699
1-chloro-2-fluoro-4-[6-(4-fluoro-3-phenoxyphenyl)-1-iodo-3-methylhex-1-en-3-yl]benzene
CID 173402048
1-fluoro-4-[[2-(4-iodophenyl)-2-methylpropoxy]methyl]-2-phenoxybenzene
CID 15582674

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene?
The IUPAC name of 1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene (CID 54014319) is 1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene.
What is the SMILES notation for 1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene?
The canonical SMILES for 1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene is CC(C)(CCCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene?
The InChIKey is KUNWAUNJUZFMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4OS/c1-24(2,19-11-13-21(14-12-19)31-25(27,28)29)16-6-7-18-10-15-22(26)23(17-18)30-20-8-4-3-5-9-20/h3-5,8-15,17H,6-7,16H2,1-2H3.
What are the key properties of 1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene?
1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene has a molecular weight of 448.53 g/mol, XLogP of 8.53, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene is sourced from PubChem (CID 54014319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).