N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide

C13H13BrF3NO — CID 11823892

IUPACN-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESC=C(C)C(=O)N(Cc1ccccc1Br)CC(F)(F)F
InChIInChI=1S/C13H13BrF3NO/c1-9(2)12(19)18(8-13(15,16)17)7-10-5-3-4-6-11(10)14/h3-6H,1,7-8H2,2H3
InChIKeyJXDYTMWBDQMCLQ-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.92
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide

N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 11823892) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID11823892
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC NameN-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESC=C(C)C(=O)N(Cc1ccccc1Br)CC(F)(F)F
InChIInChI=1S/C13H13BrF3NO/c1-9(2)12(19)18(8-13(15,16)17)7-10-5-3-4-6-11(10)14/h3-6H,1,7-8H2,2H3
InChIKeyJXDYTMWBDQMCLQ-UHFFFAOYSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
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methyl 3-[(2-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619948
N-[(2-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 55102721
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
N-(2-bromophenyl)-N-ethyl-2-methylprop-2-enamide
CID 168864432
S-[(2-bromophenyl)methyl] ethanethioate
CID 59749687
2-bromo-N-[(2-bromophenyl)methyl]-6-fluoro-N-methylbenzamide
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CID 16769580

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 11823892) is N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide is C=C(C)C(=O)N(Cc1ccccc1Br)CC(F)(F)F.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is JXDYTMWBDQMCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c1-9(2)12(19)18(8-13(15,16)17)7-10-5-3-4-6-11(10)14/h3-6H,1,7-8H2,2H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 336.15 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-methyl-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 11823892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).