(E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide

C16H13BrF3NO2S — CID 60575097

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(Br)s2)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H13BrF3NO2S/c1-10-2-5-12(13(8-10)23-9-16(18,19)20)21-15(22)7-4-11-3-6-14(17)24-11/h2-8H,9H2,1H3,(H,21,22)/b7-4+
InChIKeyVKFGIDIVZXGAQV-QPJJXVBHSA-N
MW420.25 g/mol
LogP5.41
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide (PubChem CID 60575097) has the molecular formula C16H13BrF3NO2S and a molecular weight of 420.25 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
PubChem CID60575097
Molecular FormulaC16H13BrF3NO2S
Molecular Weight420.25 g/mol
Exact Mass418.98
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccc(Br)s2)c(OCC(F)(F)F)c1
InChIInChI=1S/C16H13BrF3NO2S/c1-10-2-5-12(13(8-10)23-9-16(18,19)20)21-15(22)7-4-11-3-6-14(17)24-11/h2-8H,9H2,1H3,(H,21,22)/b7-4+
InChIKeyVKFGIDIVZXGAQV-QPJJXVBHSA-N
XLogP5.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.25
LogP ≤ 55.41
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

N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-3-phenylprop-2-enamide
CID 76869273
(E)-N-(2-bromo-4-methylphenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 26524126
(E)-3-(4-fluorophenyl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 60575425
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 60575311
4-amino-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]butanamide
CID 119302270
(E)-3-(5-bromothiophen-2-yl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]prop-2-enamide
CID 39501542
(E)-3-(5-bromothiophen-2-yl)-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498177
2-cyano-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 168522088
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712603
2-(2-methoxyethylamino)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]acetamide;hydrochloride
CID 119746938
(E)-3-(5-bromothiophen-2-yl)-N-[2-(methoxymethyl)phenyl]prop-2-enamide
CID 55715150
(E)-3-(5-bromothiophen-2-yl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 26822894

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide (CID 60575097) is (E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide is Cc1ccc(NC(=O)/C=C/c2ccc(Br)s2)c(OCC(F)(F)F)c1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
The InChIKey is VKFGIDIVZXGAQV-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H13BrF3NO2S/c1-10-2-5-12(13(8-10)23-9-16(18,19)20)21-15(22)7-4-11-3-6-14(17)24-11/h2-8H,9H2,1H3,(H,21,22)/b7-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide has a molecular weight of 420.25 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 60575097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).