3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid

C14H16F3NO2S — CID 77073255

IUPAC3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)11-2-1-5-18(7-11)8-12-6-10(9-21-12)3-4-13(19)20/h3-4,6,9,11H,1-2,5,7-8H2,(H,19,20)
InChIKeyPXKJFJQFDAKPLF-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.62
Rot. Bonds4

About 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77073255) has the molecular formula C14H16F3NO2S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77073255
Molecular FormulaC14H16F3NO2S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1csc(CN2CCCC(C(F)(F)F)C2)c1
InChIInChI=1S/C14H16F3NO2S/c15-14(16,17)11-2-1-5-18(7-11)8-12-6-10(9-21-12)3-4-13(19)20/h3-4,6,9,11H,1-2,5,7-8H2,(H,19,20)
InChIKeyPXKJFJQFDAKPLF-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Thieno(3,2-c)pyridine, 4,5,6,7-tetrahydro-5-((2-fluorophenyl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6446145
(E)-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 69518525
3-(4,5,6,7-Tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 69518527
(Z)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-fluoro-2-(trifluoromethyl)prop-2-enoic acid
CID 176066769
(e)-3-(6,7-Dihydro-4h-thieno[3,2-c]pyridin-5-yl)-acrylic acid
CID 129781775
(E)-3-[5-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 54984857
(E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 54986821
(E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 55239363
(E)-3-[5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 61731003
(E)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 61731005
(E)-3-[5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 65536596
3-[[3-(Trifluoromethyl)piperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 65537266

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid (CID 77073255) is 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1csc(CN2CCCC(C(F)(F)F)C2)c1.
What is the InChIKey of 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is PXKJFJQFDAKPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2S/c15-14(16,17)11-2-1-5-18(7-11)8-12-6-10(9-21-12)3-4-13(19)20/h3-4,6,9,11H,1-2,5,7-8H2,(H,19,20).
What are the key properties of 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 319.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77073255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).