2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone

C19H17F6NO4S — CID 171924705

IUPAC2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(-c2cccc(CN3CCOCC3)c2)s1)C(F)(F)F
InChIInChI=1S/C17H16F3NO2S.C2HF3O2/c18-17(19,20)16(22)15-5-4-14(24-15)13-3-1-2-12(10-13)11-21-6-8-23-9-7-21;3-2(4,5)1(6)7/h1-5,10H,6-9,11H2;(H,6,7)
InChIKeyJTMODKXPDSYODM-UHFFFAOYSA-N
MW469.40 g/mol
LogP4.63
Rot. Bonds4

About 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone

2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone (PubChem CID 171924705) has the molecular formula C19H17F6NO4S and a molecular weight of 469.40 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone
PubChem CID171924705
Molecular FormulaC19H17F6NO4S
Molecular Weight469.40 g/mol
Exact Mass469.08
IUPAC Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(-c2cccc(CN3CCOCC3)c2)s1)C(F)(F)F
InChIInChI=1S/C17H16F3NO2S.C2HF3O2/c18-17(19,20)16(22)15-5-4-14(24-15)13-3-1-2-12(10-13)11-21-6-8-23-9-7-21;3-2(4,5)1(6)7/h1-5,10H,6-9,11H2;(H,6,7)
InChIKeyJTMODKXPDSYODM-UHFFFAOYSA-N
XLogP4.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[2-[4-[[4-[5-(6-fluoro-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]piperazin-1-yl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 44526500
1-[5-[4-[(dimethylamino)methyl]phenyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
CID 171929917
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CID 68507690
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CID 117082907
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
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CID 69247245
2,6-dimethyl-4-[[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]phenyl]methyl]morpholine;2,2,2-trifluoroacetic acid
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3-(4-benzylpiperazin-1-yl)-1-(5-phenylthiophen-2-yl)propan-1-one;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone (CID 171924705) is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone is O=C(O)C(F)(F)F.O=C(c1ccc(-c2cccc(CN3CCOCC3)c2)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone?
The InChIKey is JTMODKXPDSYODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2S.C2HF3O2/c18-17(19,20)16(22)15-5-4-14(24-15)13-3-1-2-12(10-13)11-21-6-8-23-9-7-21;3-2(4,5)1(6)7/h1-5,10H,6-9,11H2;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone?
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone has a molecular weight of 469.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[3-(morpholin-4-ylmethyl)phenyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 171924705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).