2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate

C18H24F4O2S — CID 150048399

IUPAC2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)C(C)Sc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C18H24F4O2S/c1-4-6-7-13(5-2)11-24-17(23)12(3)25-16-9-8-14(10-15(16)19)18(20,21)22/h8-10,12-13H,4-7,11H2,1-3H3
InChIKeyDKTUNFMAQHAAMK-UHFFFAOYSA-N
MW380.45 g/mol
LogP6.08
Rot. Bonds9

About 2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate

2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate (PubChem CID 150048399) has the molecular formula C18H24F4O2S and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate
PubChem CID150048399
Molecular FormulaC18H24F4O2S
Molecular Weight380.45 g/mol
Exact Mass380.14
IUPAC Name2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)C(C)Sc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C18H24F4O2S/c1-4-6-7-13(5-2)11-24-17(23)12(3)25-16-9-8-14(10-15(16)19)18(20,21)22/h8-10,12-13H,4-7,11H2,1-3H3
InChIKeyDKTUNFMAQHAAMK-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylhexyl 2-(3,4,5-trihydroxyphenyl)propanoate
CID 87115566
2-ethylhexyl 3-amino-4-fluorobenzoate
CID 63446973
2-ethylhexyl 4-fluorobenzoate
CID 579252
3-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbutan-1-ol
CID 107303712
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263245
2-ethylhexyl 2-methylbutanoate
CID 3023949
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
benzoic acid;2-ethylhexyl benzoate
CID 90214866
2-ethylhexyl 2-(2,4,6-trimethoxyphenyl)propanoate
CID 66702132
tridecan-5-yl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91731137

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate (CID 150048399) is 2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate is CCCCC(CC)COC(=O)C(C)Sc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The InChIKey is DKTUNFMAQHAAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F4O2S/c1-4-6-7-13(5-2)11-24-17(23)12(3)25-16-9-8-14(10-15(16)19)18(20,21)22/h8-10,12-13H,4-7,11H2,1-3H3.
What are the key properties of 2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate?
2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate has a molecular weight of 380.45 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 150048399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).