2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane

C21H21F5OS — CID 122500674

IUPAC2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane
SMILESCCOCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)SC1
InChIInChI=1S/C21H21F5OS/c1-2-27-11-13-3-8-19(28-12-13)15-6-4-14(5-7-15)16-9-17(22)20(18(23)10-16)21(24,25)26/h4-7,9-10,13,19H,2-3,8,11-12H2,1H3
InChIKeyBHKJSAZCKFRXFG-UHFFFAOYSA-N
MW416.46 g/mol
LogP6.87
Rot. Bonds5

About 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane

2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane (PubChem CID 122500674) has the molecular formula C21H21F5OS and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane.

Molecular Properties

Compound Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane
PubChem CID122500674
Molecular FormulaC21H21F5OS
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC Name2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane
SMILESCCOCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)SC1
InChIInChI=1S/C21H21F5OS/c1-2-27-11-13-3-8-19(28-12-13)15-6-4-14(5-7-15)16-9-17(22)20(18(23)10-16)21(24,25)26/h4-7,9-10,13,19H,2-3,8,11-12H2,1H3
InChIKeyBHKJSAZCKFRXFG-UHFFFAOYSA-N
XLogP6.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(3,4,5-Trifluorophenyl)phenyl]oxane
CID 163420629
3-[4-(Trifluoromethyl)phenyl]-1,4-oxathiane
CID 10562499
4-[3,3-Difluoro-2-(4-phenylphenyl)prop-2-enyl]oxane
CID 162406127
2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene
CID 13402781
Vusvxipfuymiia-uhfffaoysa-
CID 21578781
2-fluoro-1-[(E)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pent-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene
CID 17762712
1,3-difluoro-5-[(E)-1-[4-[4-(propoxymethyl)cyclohexyl]phenyl]prop-1-en-2-yl]-2-(trifluoromethyl)benzene
CID 17762751
2,2-Difluoro-5-[4-(4-pentylphenyl)phenyl]oxane
CID 17788602
O-ethyl 2-(3-fluoro-4-phenylphenyl)propanethioate
CID 17827166
2-Ethenyl-5-[4-(4-ethyl-2,3-difluorophenyl)-2,3-difluorophenyl]-1,3-dithiane
CID 20621859
2-[4-[4-[Chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]-5-(methoxymethyl)-1,3-dithiane
CID 20653867
2-[4-[4-[Chloro(difluoro)methyl]-3,5-difluorophenyl]phenyl]-5-(methoxymethyl)-1,3-dithiane
CID 20653873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane?
The IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane (CID 122500674) is 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane.
What is the SMILES notation for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane?
The canonical SMILES for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane is CCOCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)F)c(F)c3)cc2)SC1.
What is the InChIKey of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane?
The InChIKey is BHKJSAZCKFRXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5OS/c1-2-27-11-13-3-8-19(28-12-13)15-6-4-14(5-7-15)16-9-17(22)20(18(23)10-16)21(24,25)26/h4-7,9-10,13,19H,2-3,8,11-12H2,1H3.
What are the key properties of 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane?
2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane has a molecular weight of 416.46 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-5-(ethoxymethyl)thiane is sourced from PubChem (CID 122500674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).