2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate

C19H13F3N2O6 — CID 2799171

IUPAC2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate
SMILESO=C(OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2oc1=O
InChIInChI=1S/C19H13F3N2O6/c20-19(21,22)12-5-6-14(15(10-12)24(27)28)23-7-8-29-17(25)13-9-11-3-1-2-4-16(11)30-18(13)26/h1-6,9-10,23H,7-8H2
InChIKeyGOVHURSKKUDKCZ-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.99
Rot. Bonds6

About 2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate

2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate (PubChem CID 2799171) has the molecular formula C19H13F3N2O6 and a molecular weight of 422.32 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate
PubChem CID2799171
Molecular FormulaC19H13F3N2O6
Molecular Weight422.32 g/mol
Exact Mass422.07
IUPAC Name2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate
SMILESO=C(OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2oc1=O
InChIInChI=1S/C19H13F3N2O6/c20-19(21,22)12-5-6-14(15(10-12)24(27)28)23-7-8-29-17(25)13-9-11-3-1-2-4-16(11)30-18(13)26/h1-6,9-10,23H,7-8H2
InChIKeyGOVHURSKKUDKCZ-UHFFFAOYSA-N
XLogP3.99
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-[2-(2-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2900701
N-[2-(4-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2901871
N-[2-(3-methylphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 2902105
2-nitro-N-(2-phenoxyethyl)-4-(trifluoromethyl)aniline
CID 3262734
N-(2-Nitrophenyl)-2-oxo-2H-chromene-3-carboxamide
CID 2827055
6-nitro-2-oxo-N-[3-(trifluoromethyl)phenyl]-2H-chromene-3-carboxamide
CID 1327377
2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate
CID 2799182
N-[2-(4-methoxyphenoxy)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 3340140
1-[2-Nitro-4-(trifluoromethyl)anilino]propan-2-yl 2-oxochromene-3-carboxylate
CID 2799165
[2-Methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] 2-oxochromene-3-carboxylate
CID 2799172
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-oxochromene-3-carboxamide
CID 2326951
[3-Methyl-3-[2-nitro-4-(trifluoromethyl)anilino]butyl] 2-oxochromene-3-carboxylate
CID 2799180

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate?
The IUPAC name of 2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate (CID 2799171) is 2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate is O=C(OCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc2ccccc2oc1=O.
What is the InChIKey of 2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate?
The InChIKey is GOVHURSKKUDKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O6/c20-19(21,22)12-5-6-14(15(10-12)24(27)28)23-7-8-29-17(25)13-9-11-3-1-2-4-16(11)30-18(13)26/h1-6,9-10,23H,7-8H2.
What are the key properties of 2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate?
2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethyl)anilino]ethyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 2799171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).