(E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide

C10H10BrF2NOS — CID 75407478

IUPAC(E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide
SMILESCN(CC(F)F)C(=O)/C=C/c1csc(Br)c1
InChIInChI=1S/C10H10BrF2NOS/c1-14(5-9(12)13)10(15)3-2-7-4-8(11)16-6-7/h2-4,6,9H,5H2,1H3/b3-2+
InChIKeyBCBKXWMTWJGRGX-NSCUHMNNSA-N
MW310.16 g/mol
LogP3.25
Rot. Bonds4

About (E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide

(E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide (PubChem CID 75407478) has the molecular formula C10H10BrF2NOS and a molecular weight of 310.16 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide
PubChem CID75407478
Molecular FormulaC10H10BrF2NOS
Molecular Weight310.16 g/mol
Exact Mass308.96
IUPAC Name(E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide
SMILESCN(CC(F)F)C(=O)/C=C/c1csc(Br)c1
InChIInChI=1S/C10H10BrF2NOS/c1-14(5-9(12)13)10(15)3-2-7-4-8(11)16-6-7/h2-4,6,9H,5H2,1H3/b3-2+
InChIKeyBCBKXWMTWJGRGX-NSCUHMNNSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 53.25
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-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide (CID 75407478) is (E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide is CN(CC(F)F)C(=O)/C=C/c1csc(Br)c1.
What is the InChIKey of (E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide?
The InChIKey is BCBKXWMTWJGRGX-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10BrF2NOS/c1-14(5-9(12)13)10(15)3-2-7-4-8(11)16-6-7/h2-4,6,9H,5H2,1H3/b3-2+.
What are the key properties of (E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide?
(E)-3-(5-bromothiophen-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide has a molecular weight of 310.16 g/mol, XLogP of 3.25, 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-3-yl)-N-(2,2-difluoroethyl)-N-methylprop-2-enamide is sourced from PubChem (CID 75407478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).