N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide

C11H8ClF3N2O4 — CID 54411831

IUPACN-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide
SMILESCCC(=O)C(=O)Nc1cc(C(F)(F)F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8ClF3N2O4/c1-2-9(18)10(19)16-7-3-5(11(13,14)15)6(12)4-8(7)17(20)21/h3-4H,2H2,1H3,(H,16,19)
InChIKeyVURCVVLSXPBHNA-UHFFFAOYSA-N
MW324.64 g/mol
LogP3.18
Rot. Bonds4

About N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide

N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide (PubChem CID 54411831) has the molecular formula C11H8ClF3N2O4 and a molecular weight of 324.64 g/mol. Its IUPAC name is N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide.

Molecular Properties

Compound NameN-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide
PubChem CID54411831
Molecular FormulaC11H8ClF3N2O4
Molecular Weight324.64 g/mol
Exact Mass324.01
IUPAC NameN-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide
SMILESCCC(=O)C(=O)Nc1cc(C(F)(F)F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8ClF3N2O4/c1-2-9(18)10(19)16-7-3-5(11(13,14)15)6(12)4-8(7)17(20)21/h3-4H,2H2,1H3,(H,16,19)
InChIKeyVURCVVLSXPBHNA-UHFFFAOYSA-N
XLogP3.18
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N-(4-chloro-2-nitrophenyl)-2-oxobutanamide
CID 54214320
N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]formamide
CID 168651175
N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
CID 32651015
N-(4-chloro-5-ethyl-2-nitrophenyl)acetamide
CID 119091094
N-[4-chloro-5-(fluoromethyl)-2-nitrophenyl]acetamide
CID 22411317
1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 133285407
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
3-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 154391342
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 55830936
[5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium
CID 174438746
N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 2779513
3-[4-chloro-2-nitro-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342711

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide?
The IUPAC name of N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide (CID 54411831) is N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide.
What is the SMILES notation for N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide?
The canonical SMILES for N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide is CCC(=O)C(=O)Nc1cc(C(F)(F)F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide?
The InChIKey is VURCVVLSXPBHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2O4/c1-2-9(18)10(19)16-7-3-5(11(13,14)15)6(12)4-8(7)17(20)21/h3-4H,2H2,1H3,(H,16,19).
What are the key properties of N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide?
N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide has a molecular weight of 324.64 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-nitro-5-(trifluoromethyl)phenyl]-2-oxobutanamide is sourced from PubChem (CID 54411831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).