N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide

C12H13BrCl3N3O3 — CID 34316646

IUPACN-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13BrCl3N3O3/c1-6(2)10(20)18-11(12(14,15)16)17-9-4-3-7(19(21)22)5-8(9)13/h3-6,11,17H,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyNRWVWVKYXZMXMY-NSHDSACASA-N
MW433.52 g/mol
LogP4.24
Rot. Bonds5

About N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide

N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide (PubChem CID 34316646) has the molecular formula C12H13BrCl3N3O3 and a molecular weight of 433.52 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide
PubChem CID34316646
Molecular FormulaC12H13BrCl3N3O3
Molecular Weight433.52 g/mol
Exact Mass430.92
IUPAC NameN-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1Br)C(Cl)(Cl)Cl
InChIInChI=1S/C12H13BrCl3N3O3/c1-6(2)10(20)18-11(12(14,15)16)17-9-4-3-7(19(21)22)5-8(9)13/h3-6,11,17H,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyNRWVWVKYXZMXMY-NSHDSACASA-N
XLogP4.24
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]propanamide
CID 7452222
1,1-dimethyl-3-[2,2,2-trichloro-1-(2-methyl-4-nitroanilino)ethyl]urea
CID 46494814
(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid
CID 114003684
2-bromo-N-[1-(2-fluorophenyl)propan-2-yl]-4-nitroaniline
CID 114829049
2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
2-bromo-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 43742183
2-methyl-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]propanamide
CID 3092639
tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
CID 103388887
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
2-methyl-N-[2,2,2-trichloro-1-(4-nitrophenoxy)ethyl]propanamide
CID 2831391
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide?
The IUPAC name of N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide (CID 34316646) is N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide.
What is the SMILES notation for N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide?
The canonical SMILES for N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide is CC(C)C(=O)N[C@H](Nc1ccc([N+](=O)[O-])cc1Br)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide?
The InChIKey is NRWVWVKYXZMXMY-NSHDSACASA-N. The full InChI is InChI=1S/C12H13BrCl3N3O3/c1-6(2)10(20)18-11(12(14,15)16)17-9-4-3-7(19(21)22)5-8(9)13/h3-6,11,17H,1-2H3,(H,18,20)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide?
N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide has a molecular weight of 433.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromo-4-nitroanilino)-2,2,2-trichloroethyl]-2-methylpropanamide is sourced from PubChem (CID 34316646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).