(E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

C14H17BrF3NOS — CID 56531106

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCC(C)(C)CN(CC(F)(F)F)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C14H17BrF3NOS/c1-13(2,3)8-19(9-14(16,17)18)12(20)7-5-10-4-6-11(15)21-10/h4-7H,8-9H2,1-3H3/b7-5+
InChIKeyQXSYGSCEVLTSEK-FNORWQNLSA-N
MW384.26 g/mol
LogP4.96
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 56531106) has the molecular formula C14H17BrF3NOS and a molecular weight of 384.26 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID56531106
Molecular FormulaC14H17BrF3NOS
Molecular Weight384.26 g/mol
Exact Mass383.02
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCC(C)(C)CN(CC(F)(F)F)C(=O)/C=C/c1ccc(Br)s1
InChIInChI=1S/C14H17BrF3NOS/c1-13(2,3)8-19(9-14(16,17)18)12(20)7-5-10-4-6-11(15)21-10/h4-7H,8-9H2,1-3H3/b7-5+
InChIKeyQXSYGSCEVLTSEK-FNORWQNLSA-N
XLogP4.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 56531106) is (E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is CC(C)(C)CN(CC(F)(F)F)C(=O)/C=C/c1ccc(Br)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is QXSYGSCEVLTSEK-FNORWQNLSA-N. The full InChI is InChI=1S/C14H17BrF3NOS/c1-13(2,3)8-19(9-14(16,17)18)12(20)7-5-10-4-6-11(15)21-10/h4-7H,8-9H2,1-3H3/b7-5+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 384.26 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 56531106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).