N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide

C12H12ClF3N2O3 — CID 165144583

IUPACN-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide
SMILESCC(CC(=O)N(C)c1cc([N+](=O)[O-])ccc1Cl)C(F)(F)F
InChIInChI=1S/C12H12ClF3N2O3/c1-7(12(14,15)16)5-11(19)17(2)10-6-8(18(20)21)3-4-9(10)13/h3-4,6-7H,5H2,1-2H3
InChIKeyVVNGMLZOPCAPRJ-UHFFFAOYSA-N
MW324.69 g/mol
LogP3.80
Rot. Bonds4

About N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide

N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide (PubChem CID 165144583) has the molecular formula C12H12ClF3N2O3 and a molecular weight of 324.69 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide
PubChem CID165144583
Molecular FormulaC12H12ClF3N2O3
Molecular Weight324.69 g/mol
Exact Mass324.05
IUPAC NameN-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide
SMILESCC(CC(=O)N(C)c1cc([N+](=O)[O-])ccc1Cl)C(F)(F)F
InChIInChI=1S/C12H12ClF3N2O3/c1-7(12(14,15)16)5-11(19)17(2)10-6-8(18(20)21)3-4-9(10)13/h3-4,6-7H,5H2,1-2H3
InChIKeyVVNGMLZOPCAPRJ-UHFFFAOYSA-N
XLogP3.80
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 53.80
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'}

Analyze N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride
CID 50894161
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 91681069
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
2-chloro-N-(2,4-difluorophenyl)-N-methyl-5-nitrobenzamide
CID 122619129
1-(2-chloro-5-nitrophenyl)-4,4,4-trifluorobutan-1-one
CID 153206867
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
CID 4526092
2-chloro-5-nitro-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534376

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide (CID 165144583) is N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide is CC(CC(=O)N(C)c1cc([N+](=O)[O-])ccc1Cl)C(F)(F)F.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide?
The InChIKey is VVNGMLZOPCAPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3/c1-7(12(14,15)16)5-11(19)17(2)10-6-8(18(20)21)3-4-9(10)13/h3-4,6-7H,5H2,1-2H3.
What are the key properties of N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide?
N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide has a molecular weight of 324.69 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-4,4,4-trifluoro-N,3-dimethylbutanamide is sourced from PubChem (CID 165144583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).