2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid

C11H8F3N3O4 — CID 79261997

IUPAC2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H8F3N3O4/c12-11(13,14)6-16(5-10(18)19)9-2-1-8(17(20)21)3-7(9)4-15/h1-3H,5-6H2,(H,18,19)
InChIKeyCQMYVMWMNMRGTP-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.92
Rot. Bonds5

About 2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid

2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid (PubChem CID 79261997) has the molecular formula C11H8F3N3O4 and a molecular weight of 303.20 g/mol. Its IUPAC name is 2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid
PubChem CID79261997
Molecular FormulaC11H8F3N3O4
Molecular Weight303.20 g/mol
Exact Mass303.05
IUPAC Name2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H8F3N3O4/c12-11(13,14)6-16(5-10(18)19)9-2-1-8(17(20)21)3-7(9)4-15/h1-3H,5-6H2,(H,18,19)
InChIKeyCQMYVMWMNMRGTP-UHFFFAOYSA-N
XLogP1.92
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-chloro-2-cyano-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 79258655
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-5-nitrobenzonitrile
CID 78962154
2-(2-cyano-N-ethyl-4-nitroanilino)-N-propan-2-ylacetamide
CID 78906895
2-[2-cyano-N-propyl-4-(trifluoromethyl)anilino]acetic acid
CID 61007398
2-[2-cyano-N-prop-2-enyl-4-(trifluoromethyl)anilino]acetic acid
CID 79265026
2-[2-amino-4-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478310
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
CID 54949262
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 82797977
2-cyano-4-nitrobenzoic acid
CID 14468708
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The IUPAC name of 2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid (CID 79261997) is 2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The canonical SMILES for 2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid is N#Cc1cc([N+](=O)[O-])ccc1N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
The InChIKey is CQMYVMWMNMRGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O4/c12-11(13,14)6-16(5-10(18)19)9-2-1-8(17(20)21)3-7(9)4-15/h1-3H,5-6H2,(H,18,19).
What are the key properties of 2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid?
2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid has a molecular weight of 303.20 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-nitro-N-(2,2,2-trifluoroethyl)anilino]acetic acid is sourced from PubChem (CID 79261997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).