(E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide

C18H14BrF3N2O2 — CID 108933922

IUPAC(E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Br)NCc1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N2O2/c19-15-4-2-1-3-13(15)7-10-16(25)23-11-12-5-8-14(9-6-12)24-17(26)18(20,21)22/h1-10H,11H2,(H,23,25)(H,24,26)/b10-7+
InChIKeyYFGISRULYHNHJH-JXMROGBWSA-N
MW427.22 g/mol
LogP4.28
Rot. Bonds5

About (E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide

(E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide (PubChem CID 108933922) has the molecular formula C18H14BrF3N2O2 and a molecular weight of 427.22 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
PubChem CID108933922
Molecular FormulaC18H14BrF3N2O2
Molecular Weight427.22 g/mol
Exact Mass426.02
IUPAC Name(E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Br)NCc1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H14BrF3N2O2/c19-15-4-2-1-3-13(15)7-10-16(25)23-11-12-5-8-14(9-6-12)24-17(26)18(20,21)22/h1-10H,11H2,(H,23,25)(H,24,26)/b10-7+
InChIKeyYFGISRULYHNHJH-JXMROGBWSA-N
XLogP4.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.22
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxyphenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108933916
(E)-3-(2-methoxyphenyl)-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933915
3-methyl-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]but-2-enamide
CID 108933948
2-iodo-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]benzamide
CID 108933632
(E)-3-(2-bromophenyl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9495750
(E)-3-(3-fluorophenyl)-N-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]prop-2-enamide
CID 108933927
2-methyl-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108933950
(E)-3-(2-bromophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 9414496
(E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934715
(E)-3-(4-methylphenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934709
2,2,2-trifluoro-N-[4-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 3688505
3-(3-methylphenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108933890

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide (CID 108933922) is (E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide is O=C(/C=C/c1ccccc1Br)NCc1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide?
The InChIKey is YFGISRULYHNHJH-JXMROGBWSA-N. The full InChI is InChI=1S/C18H14BrF3N2O2/c19-15-4-2-1-3-13(15)7-10-16(25)23-11-12-5-8-14(9-6-12)24-17(26)18(20,21)22/h1-10H,11H2,(H,23,25)(H,24,26)/b10-7+.
What are the key properties of (E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide?
(E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide has a molecular weight of 427.22 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 108933922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).