2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid

C14H15F3N2O5 — CID 155969134

IUPAC2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(CC)C(=O)c1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15F3N2O5/c1-3-10(13(21)22)18(4-2)12(20)9-7-8(14(15,16)17)5-6-11(9)19(23)24/h5-7,10H,3-4H2,1-2H3,(H,21,22)
InChIKeyCEKMHMLBUPCIKR-UHFFFAOYSA-N
MW348.28 g/mol
LogP2.94
Rot. Bonds6

About 2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid

2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid (PubChem CID 155969134) has the molecular formula C14H15F3N2O5 and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid
PubChem CID155969134
Molecular FormulaC14H15F3N2O5
Molecular Weight348.28 g/mol
Exact Mass348.09
IUPAC Name2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(CC)C(=O)c1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15F3N2O5/c1-3-10(13(21)22)18(4-2)12(20)9-7-8(14(15,16)17)5-6-11(9)19(23)24/h5-7,10H,3-4H2,1-2H3,(H,21,22)
InChIKeyCEKMHMLBUPCIKR-UHFFFAOYSA-N
XLogP2.94
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
CID 43274565
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
CID 55041640
N-(2-aminoethyl)-2-nitro-N-propan-2-yl-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
CID 171678725
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide
CID 61051050
2-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]butanoic acid
CID 80537740
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]-methylamino]acetic acid
CID 70506068
1-[2-nitro-4-(trifluoromethyl)anilino]pentan-3-ol
CID 115702027
diethyl 2-[2-nitro-4-(trifluoromethyl)benzoyl]propanedioate
CID 54118611

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid?
The IUPAC name of 2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid (CID 155969134) is 2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid is CCC(C(=O)O)N(CC)C(=O)c1cc(C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid?
The InChIKey is CEKMHMLBUPCIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O5/c1-3-10(13(21)22)18(4-2)12(20)9-7-8(14(15,16)17)5-6-11(9)19(23)24/h5-7,10H,3-4H2,1-2H3,(H,21,22).
What are the key properties of 2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid?
2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid has a molecular weight of 348.28 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-nitro-5-(trifluoromethyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 155969134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).