3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one

C20H20F7NO2S — CID 129050938

IUPAC3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one
SMILESCCc1ccc(C(=O)CC(N)(c2ccc(OCCCC(F)(F)F)cc2F)C(F)(F)F)s1
InChIInChI=1S/C20H20F7NO2S/c1-2-13-5-7-17(31-13)16(29)11-18(28,20(25,26)27)14-6-4-12(10-15(14)21)30-9-3-8-19(22,23)24/h4-7,10H,2-3,8-9,11,28H2,1H3
InChIKeyPIJUKGZISVTMEJ-UHFFFAOYSA-N
MW471.44 g/mol
LogP6.16
Rot. Bonds9

About 3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one

3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one (PubChem CID 129050938) has the molecular formula C20H20F7NO2S and a molecular weight of 471.44 g/mol. Its IUPAC name is 3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one
PubChem CID129050938
Molecular FormulaC20H20F7NO2S
Molecular Weight471.44 g/mol
Exact Mass471.11
IUPAC Name3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one
SMILESCCc1ccc(C(=O)CC(N)(c2ccc(OCCCC(F)(F)F)cc2F)C(F)(F)F)s1
InChIInChI=1S/C20H20F7NO2S/c1-2-13-5-7-17(31-13)16(29)11-18(28,20(25,26)27)14-6-4-12(10-15(14)21)30-9-3-8-19(22,23)24/h4-7,10H,2-3,8-9,11,28H2,1H3
InChIKeyPIJUKGZISVTMEJ-UHFFFAOYSA-N
XLogP6.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-4-(5-ethylthiophen-2-yl)-1,1,1-trifluoro-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-oxobutan-2-yl]-2-(2H-tetrazol-5-yl)acetamide
CID 129050937
1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one
CID 134332838
4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide
CID 129050965
1-(5-ethylthiophen-2-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 43799450
1-(5-ethylthiophen-2-yl)-2-(4-fluorophenoxy)ethanone
CID 43612242
(3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
CID 86685860
1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene
CID 82727729
4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one
CID 137179230
2-(2,4-difluorophenoxy)-1-(5-ethylthiophen-2-yl)ethanone
CID 43222190
4-(5-ethyl-1,3-thiazol-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-2-oxo-1H-pyridine-3-carboxamide
CID 129050959
ethyl 3-(4,4,4-trifluorobutoxy)benzoate
CID 70828760
(3S)-3-(tert-butylsulfinylmethyl)-1-(5-cyclopropylthiophen-2-yl)-4,4,4-trifluoro-3-[4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one
CID 160765114

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one?
The IUPAC name of 3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one (CID 129050938) is 3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one.
What is the SMILES notation for 3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one?
The canonical SMILES for 3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one is CCc1ccc(C(=O)CC(N)(c2ccc(OCCCC(F)(F)F)cc2F)C(F)(F)F)s1.
What is the InChIKey of 3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one?
The InChIKey is PIJUKGZISVTMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F7NO2S/c1-2-13-5-7-17(31-13)16(29)11-18(28,20(25,26)27)14-6-4-12(10-15(14)21)30-9-3-8-19(22,23)24/h4-7,10H,2-3,8-9,11,28H2,1H3.
What are the key properties of 3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one?
3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one has a molecular weight of 471.44 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]butan-1-one is sourced from PubChem (CID 129050938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).