N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide

C13H14BrF3N2O3 — CID 67576920

IUPACN-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide
SMILESCCN(C(=O)C(C)C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1Br
InChIInChI=1S/C13H14BrF3N2O3/c1-4-18(12(20)7(2)3)9-6-5-8(19(21)22)10(11(9)14)13(15,16)17/h5-7H,4H2,1-3H3
InChIKeyRLNOWGPESMOHPQ-UHFFFAOYSA-N
MW383.16 g/mol
LogP4.39
Rot. Bonds4

About N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide

N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide (PubChem CID 67576920) has the molecular formula C13H14BrF3N2O3 and a molecular weight of 383.16 g/mol. Its IUPAC name is N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide
PubChem CID67576920
Molecular FormulaC13H14BrF3N2O3
Molecular Weight383.16 g/mol
Exact Mass382.01
IUPAC NameN-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide
SMILESCCN(C(=O)C(C)C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1Br
InChIInChI=1S/C13H14BrF3N2O3/c1-4-18(12(20)7(2)3)9-6-5-8(19(21)22)10(11(9)14)13(15,16)17/h5-7H,4H2,1-3H3
InChIKeyRLNOWGPESMOHPQ-UHFFFAOYSA-N
XLogP4.39
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.16
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol
CID 171002761
2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002540
[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanamine
CID 171011831
[4-nitro-2,3-bis(trifluoromethyl)phenyl]methanol
CID 119020025
N,2-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12896998
2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 171000450
1-(chloromethyl)-4-nitro-2,3-bis(trifluoromethyl)benzene
CID 118809830
N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 91681070
3-nitro-2-(trifluoromethyl)benzenethiol
CID 171000764
2-[(5-bromo-2-nitrophenyl)methylamino]-N-ethyl-N-methylpropanamide
CID 103107680
[3-methyl-4-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328456
1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616656

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide?
The IUPAC name of N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide (CID 67576920) is N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide.
What is the SMILES notation for N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide?
The canonical SMILES for N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide is CCN(C(=O)C(C)C)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1Br.
What is the InChIKey of N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide?
The InChIKey is RLNOWGPESMOHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O3/c1-4-18(12(20)7(2)3)9-6-5-8(19(21)22)10(11(9)14)13(15,16)17/h5-7H,4H2,1-3H3.
What are the key properties of N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide?
N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide has a molecular weight of 383.16 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide is sourced from PubChem (CID 67576920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).