3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene

C33H38F26O3S — CID 158460241

IUPAC3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene
SMILESCC(SCc1ccccc1)C(C(F)(F)F)C(F)(F)F.CCCOC(C)(F)C(C(F)(F)F)C(F)(F)F.CCOC(C)(F)C(C(F)(F)F)C(F)(F)F.COC(C)=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6S.C8H11F7O.C7H9F7O.C6H6F6O/c1-8(10(11(13,14)15)12(16,17)18)19-7-9-5-3-2-4-6-9;1-3-4-16-6(2,9)5(7(10,11)12)8(13,14)15;1-3-15-5(2,8)4(6(9,10)11)7(12,13)14;1-3(13-2)4(5(7,8)9)6(10,11)12/h2-6,8,10H,7H2,1H3;5H,3-4H2,1-2H3;4H,3H2,1-2H3;1-2H3
InChIKeyHFBSHKASGNFOGJ-UHFFFAOYSA-N
MW1008.68 g/mol
LogP15.37
Rot. Bonds12

About 3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene

3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene (PubChem CID 158460241) has the molecular formula C33H38F26O3S and a molecular weight of 1008.68 g/mol. Its IUPAC name is 3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene.

Molecular Properties

Compound Name3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene
PubChem CID158460241
Molecular FormulaC33H38F26O3S
Molecular Weight1008.68 g/mol
Exact Mass1008.21
IUPAC Name3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene
SMILESCC(SCc1ccccc1)C(C(F)(F)F)C(F)(F)F.CCCOC(C)(F)C(C(F)(F)F)C(F)(F)F.CCOC(C)(F)C(C(F)(F)F)C(F)(F)F.COC(C)=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6S.C8H11F7O.C7H9F7O.C6H6F6O/c1-8(10(11(13,14)15)12(16,17)18)19-7-9-5-3-2-4-6-9;1-3-4-16-6(2,9)5(7(10,11)12)8(13,14)15;1-3-15-5(2,8)4(6(9,10)11)7(12,13)14;1-3(13-2)4(5(7,8)9)6(10,11)12/h2-6,8,10H,7H2,1H3;5H,3-4H2,1-2H3;4H,3H2,1-2H3;1-2H3
InChIKeyHFBSHKASGNFOGJ-UHFFFAOYSA-N
XLogP15.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.68
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]hex-3-en-3-yl] acetate
CID 164684856
[(E)-3-ethoxy-4,4,4-trifluoro-2-methylsulfanylbut-2-enyl]benzene
CID 10660077
[(2E,4E)-6,6-difluoro-2-methyl-1-[(3E,5Z)-7-methylnona-3,5-dien-4-yl]oxy-5-methylsulfanylhepta-2,4-dien-4-yl]benzene
CID 142267506
CID 156741079
CID 156741079
1-[13-(2-Ethoxyethylsulfanyl)tridecyl]-2-fluorobenzene
CID 162744348
1-[12-(2-Methoxyethylsulfanyl)dodecyl]-4-(trifluoromethyl)benzene
CID 162744388
1-[11-(3-Propan-2-yloxypropylsulfanyl)undecyl]-4-(trifluoromethyl)benzene
CID 170688782
1-Fluoro-4-[13-[3-[(2-methylpropan-2-yl)oxy]propylsulfanyl]tridecyl]benzene
CID 170688914
1-Fluoro-4-[12-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]dodecyl]benzene
CID 170688942
1-[11-(3-Propan-2-yloxypropylsulfanyl)undec-1-ynyl]-4-(trifluoromethyl)benzene
CID 170688963
1-Fluoro-3-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene
CID 170689061
1-Fluoro-4-[14-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]tetradecyl]benzene
CID 170689063

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene?
The IUPAC name of 3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene (CID 158460241) is 3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene.
What is the SMILES notation for 3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene?
The canonical SMILES for 3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene is CC(SCc1ccccc1)C(C(F)(F)F)C(F)(F)F.CCCOC(C)(F)C(C(F)(F)F)C(F)(F)F.CCOC(C)(F)C(C(F)(F)F)C(F)(F)F.COC(C)=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene?
The InChIKey is HFBSHKASGNFOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6S.C8H11F7O.C7H9F7O.C6H6F6O/c1-8(10(11(13,14)15)12(16,17)18)19-7-9-5-3-2-4-6-9;1-3-4-16-6(2,9)5(7(10,11)12)8(13,14)15;1-3-15-5(2,8)4(6(9,10)11)7(12,13)14;1-3(13-2)4(5(7,8)9)6(10,11)12/h2-6,8,10H,7H2,1H3;5H,3-4H2,1-2H3;4H,3H2,1-2H3;1-2H3.
What are the key properties of 3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene?
3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene has a molecular weight of 1008.68 g/mol, XLogP of 15.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1,1,1,3-tetrafluoro-2-(trifluoromethyl)butane;1,1,1,3-tetrafluoro-3-propoxy-2-(trifluoromethyl)butane;1,1,1-trifluoro-3-methoxy-2-(trifluoromethyl)but-2-ene;[4,4,4-trifluoro-3-(trifluoromethyl)butan-2-yl]sulfanylmethylbenzene is sourced from PubChem (CID 158460241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).