(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide

C17H13BrF3NO3 — CID 1371675

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13BrF3NO3/c1-24-15-8-3-12(18)10-11(15)2-9-16(23)22-13-4-6-14(7-5-13)25-17(19,20)21/h2-10H,1H3,(H,22,23)/b9-2+
InChIKeyFTHXELBMISFWNH-XNWCZRBMSA-N
MW416.19 g/mol
LogP5.01
Rot. Bonds5

About (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide

(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 1371675) has the molecular formula C17H13BrF3NO3 and a molecular weight of 416.19 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
PubChem CID1371675
Molecular FormulaC17H13BrF3NO3
Molecular Weight416.19 g/mol
Exact Mass415.00
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13BrF3NO3/c1-24-15-8-3-12(18)10-11(15)2-9-16(23)22-13-4-6-14(7-5-13)25-17(19,20)21/h2-10H,1H3,(H,22,23)/b9-2+
InChIKeyFTHXELBMISFWNH-XNWCZRBMSA-N
XLogP5.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.19
LogP ≤ 55.01
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

(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(4-chlorophenoxy)phenyl]prop-2-enamide
CID 17111288
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7962122
S-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56576947
(4-acetamidophenyl) (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 26188034
3-(5-bromo-2-methoxyphenyl)-N-(6-methoxy-3-pyridinyl)prop-2-enamide
CID 74713789
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-enamide
CID 55583761

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide (CID 1371675) is (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
The InChIKey is FTHXELBMISFWNH-XNWCZRBMSA-N. The full InChI is InChI=1S/C17H13BrF3NO3/c1-24-15-8-3-12(18)10-11(15)2-9-16(23)22-13-4-6-14(7-5-13)25-17(19,20)21/h2-10H,1H3,(H,22,23)/b9-2+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide?
(E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 416.19 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 1371675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).