3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C12H12F3NO3S — CID 76909962

IUPAC3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1csc(C=CC(=O)O)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c1-16(10(17)5-12(13,14)15)6-8-4-9(20-7-8)2-3-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyBZAAYLZTIZMQMO-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.76
Rot. Bonds5

About 3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76909962) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is 3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76909962
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCN(Cc1csc(C=CC(=O)O)c1)C(=O)CC(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c1-16(10(17)5-12(13,14)15)6-8-4-9(20-7-8)2-3-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyBZAAYLZTIZMQMO-UHFFFAOYSA-N
XLogP2.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.76
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

(2Z)-4-oxo-4-[(thiophen-2-ylmethyl)amino]but-2-enoic acid
CID 5702373
3,3,3-trifluoro-N-hydroxy-2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 156784546
CID 59369503
CID 59369503
N-(2,2-difluoroethyl)-N,4-dimethylthiophene-2-carboxamide
CID 88947787
(6Z)-3-(2,2,2-trifluoroacetyl)-12-thia-3-azabicyclo[9.3.0]tetradeca-1(11),6,9,13-tetraen-8-one
CID 171924161
3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
CID 54984468
(E)-3-[5-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 54984857
3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide
CID 54986572
(E)-3-[4-[[difluoromethylsulfonyl(methyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 54986821
(E)-3-[2-(3,3,3-trifluoropropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 55238036
(E)-3-[2-[methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 55239363
3-[5-[Methyl(2,2,2-trifluoroethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 61528968

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 76909962) is 3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CN(Cc1csc(C=CC(=O)O)c1)C(=O)CC(F)(F)F.
What is the InChIKey of 3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is BZAAYLZTIZMQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-16(10(17)5-12(13,14)15)6-8-4-9(20-7-8)2-3-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19).
What are the key properties of 3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 307.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76909962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).