(E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide

C11H12F3NO2S — CID 103755803

IUPAC(E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c1-7-4-5-18-8(7)2-3-10(17)15-6-9(16)11(12,13)14/h2-5,9,16H,6H2,1H3,(H,15,17)/b3-2+
InChIKeyUZKATFFBSBHKIQ-NSCUHMNNSA-N
MW279.28 g/mol
LogP2.11
Rot. Bonds4

About (E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide

(E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide (PubChem CID 103755803) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
PubChem CID103755803
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Name(E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
SMILESCc1ccsc1/C=C/C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C11H12F3NO2S/c1-7-4-5-18-8(7)2-3-10(17)15-6-9(16)11(12,13)14/h2-5,9,16H,6H2,1H3,(H,15,17)/b3-2+
InChIKeyUZKATFFBSBHKIQ-NSCUHMNNSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-hydroxy-4-methylpentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103771088
(E)-N-(2-ethylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 113232022
(E)-N-(2-hydroxy-2-phenylethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 43416373
(E)-N-(3-hydroxypentyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 115703620
(E)-N-ethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 60636518
N-(4-hydroxy-2-methylbutyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 77112820
N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 76872160
(E)-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 103843443
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 107847318
N-[(2R)-1-hydroxypropan-2-yl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 79027874
5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid
CID 76931596
(E)-N-(3,3,3-trifluoro-2-hydroxypropyl)but-2-enamide
CID 103755858

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide (CID 103755803) is (E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide is Cc1ccsc1/C=C/C(=O)NCC(O)C(F)(F)F.
What is the InChIKey of (E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The InChIKey is UZKATFFBSBHKIQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-7-4-5-18-8(7)2-3-10(17)15-6-9(16)11(12,13)14/h2-5,9,16H,6H2,1H3,(H,15,17)/b3-2+.
What are the key properties of (E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
(E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide has a molecular weight of 279.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylthiophen-2-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 103755803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).