1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene

C25H26F2OS — CID 70390745

IUPAC1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene
SMILESCSc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3F)c2)cc1
InChIInChI=1S/C25H26F2OS/c1-25(2,19-11-13-20(29-3)14-12-19)16-6-7-18-10-15-22(27)24(17-18)28-23-9-5-4-8-21(23)26/h4-5,8-15,17H,6-7,16H2,1-3H3
InChIKeyXRMWSKCJYKQFMR-UHFFFAOYSA-N
MW412.55 g/mol
LogP7.78
Rot. Bonds8

About 1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene

1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene (PubChem CID 70390745) has the molecular formula C25H26F2OS and a molecular weight of 412.55 g/mol. Its IUPAC name is 1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene
PubChem CID70390745
Molecular FormulaC25H26F2OS
Molecular Weight412.55 g/mol
Exact Mass412.17
IUPAC Name1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene
SMILESCSc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3F)c2)cc1
InChIInChI=1S/C25H26F2OS/c1-25(2,19-11-13-20(29-3)14-12-19)16-6-7-18-10-15-22(27)24(17-18)28-23-9-5-4-8-21(23)26/h4-5,8-15,17H,6-7,16H2,1-3H3
InChIKeyXRMWSKCJYKQFMR-UHFFFAOYSA-N
XLogP7.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.55
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-fluoro-4-[4-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]pentyl]-2-phenoxybenzene
CID 54014319
1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
CID 15582659
1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868
4-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-2-(3-methylphenoxy)benzene
CID 21269768
4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene
CID 15582677
1-fluoro-4-[4-methyl-4-(3-methylphenyl)pentyl]-2-phenoxybenzene
CID 21269757
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
2-[3-(2-fluorophenoxy)-4-methylphenyl]ethanamine
CID 105410974
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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene?
The IUPAC name of 1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene (CID 70390745) is 1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene.
What is the SMILES notation for 1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene?
The canonical SMILES for 1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene is CSc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3F)c2)cc1.
What is the InChIKey of 1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene?
The InChIKey is XRMWSKCJYKQFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2OS/c1-25(2,19-11-13-20(29-3)14-12-19)16-6-7-18-10-15-22(27)24(17-18)28-23-9-5-4-8-21(23)26/h4-5,8-15,17H,6-7,16H2,1-3H3.
What are the key properties of 1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene?
1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene has a molecular weight of 412.55 g/mol, XLogP of 7.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(2-fluorophenoxy)-4-[4-methyl-4-(4-methylsulfanylphenyl)pentyl]benzene is sourced from PubChem (CID 70390745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).