1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid

C17H15F6NO3S — CID 171929917

IUPAC1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14F3NOS.C2HF3O2/c1-19(2)9-10-3-5-11(6-4-10)12-7-8-13(21-12)14(20)15(16,17)18;3-2(4,5)1(6)7/h3-8H,9H2,1-2H3;(H,6,7)
InChIKeyFBZUUZCRHVVBHB-UHFFFAOYSA-N
MW427.37 g/mol
LogP4.86
Rot. Bonds4

About 1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid

1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid (PubChem CID 171929917) has the molecular formula C17H15F6NO3S and a molecular weight of 427.37 g/mol. Its IUPAC name is 1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
PubChem CID171929917
Molecular FormulaC17H15F6NO3S
Molecular Weight427.37 g/mol
Exact Mass427.07
IUPAC Name1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14F3NOS.C2HF3O2/c1-19(2)9-10-3-5-11(6-4-10)12-7-8-13(21-12)14(20)15(16,17)18;3-2(4,5)1(6)7/h3-8H,9H2,1-2H3;(H,6,7)
InChIKeyFBZUUZCRHVVBHB-UHFFFAOYSA-N
XLogP4.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzonitrile
CID 44543404
1-[5-[[benzyl(methyl)amino]methyl]thiophen-2-yl]-2,2,2-trifluoroethanone
CID 25023811
(E)-N-methyl-N-(quinoxalin-6-ylmethyl)-3-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]prop-2-enamide
CID 68507813
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone
CID 171924705
N-[(4-methoxyphenyl)methyl]-N-methyl-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 67315084
5-[4-(aminomethyl)phenyl]thiophene-2-carboxylic acid
CID 150344942
5-[4-(1,1-difluoropropyl)phenyl]thiophene-2-carboxylic acid
CID 142940880
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylthiophene-2-carboxamide
CID 55372223
[4-[(dimethylamino)methyl]phenyl]methyl-methylcarbamic acid
CID 170154871
2-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]benzoic acid
CID 123641068
3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524376
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylthiophene-2-carboxamide
CID 34730083

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid (CID 171929917) is 1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid is CN(C)Cc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FBZUUZCRHVVBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NOS.C2HF3O2/c1-19(2)9-10-3-5-11(6-4-10)12-7-8-13(21-12)14(20)15(16,17)18;3-2(4,5)1(6)7/h3-8H,9H2,1-2H3;(H,6,7).
What are the key properties of 1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid has a molecular weight of 427.37 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171929917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).