N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

C13H12BrF3N2O3 — CID 59621180

IUPACN-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(CCc1ccc([N+](=O)[O-])cc1Br)C(=O)C(F)(F)F
InChIInChI=1S/C13H12BrF3N2O3/c1-2-6-18(12(20)13(15,16)17)7-5-9-3-4-10(19(21)22)8-11(9)14/h2-4,8H,1,5-7H2
InChIKeyNRDDYDMODGGHPH-UHFFFAOYSA-N
MW381.15 g/mol
LogP3.48
Rot. Bonds6

About N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide

N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (PubChem CID 59621180) has the molecular formula C13H12BrF3N2O3 and a molecular weight of 381.15 g/mol. Its IUPAC name is N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
PubChem CID59621180
Molecular FormulaC13H12BrF3N2O3
Molecular Weight381.15 g/mol
Exact Mass380.00
IUPAC NameN-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
SMILESC=CCN(CCc1ccc([N+](=O)[O-])cc1Br)C(=O)C(F)(F)F
InChIInChI=1S/C13H12BrF3N2O3/c1-2-6-18(12(20)13(15,16)17)7-5-9-3-4-10(19(21)22)8-11(9)14/h2-4,8H,1,5-7H2
InChIKeyNRDDYDMODGGHPH-UHFFFAOYSA-N
XLogP3.48
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.15
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The IUPAC name of N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide (CID 59621180) is N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide.
What is the SMILES notation for N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The canonical SMILES for N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is C=CCN(CCc1ccc([N+](=O)[O-])cc1Br)C(=O)C(F)(F)F.
What is the InChIKey of N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
The InChIKey is NRDDYDMODGGHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O3/c1-2-6-18(12(20)13(15,16)17)7-5-9-3-4-10(19(21)22)8-11(9)14/h2-4,8H,1,5-7H2.
What are the key properties of N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide?
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide has a molecular weight of 381.15 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-nitrophenyl)ethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide is sourced from PubChem (CID 59621180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).