[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

C15H10ClF3N2O6 — CID 7967501

IUPAC[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H10ClF3N2O6/c1-7(26-14(23)11-4-5-12(27-11)21(24)25)13(22)20-10-6-8(15(17,18)19)2-3-9(10)16/h2-7H,1H3,(H,20,22)/t7-/m1/s1
InChIKeyGWOYJPHZWSWRIF-SSDOTTSWSA-N
MW406.70 g/mol
LogP4.04
Rot. Bonds5

About [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate

[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (PubChem CID 7967501) has the molecular formula C15H10ClF3N2O6 and a molecular weight of 406.70 g/mol. Its IUPAC name is [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
PubChem CID7967501
Molecular FormulaC15H10ClF3N2O6
Molecular Weight406.70 g/mol
Exact Mass406.02
IUPAC Name[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H10ClF3N2O6/c1-7(26-14(23)11-4-5-12(27-11)21(24)25)13(22)20-10-6-8(15(17,18)19)2-3-9(10)16/h2-7H,1H3,(H,20,22)/t7-/m1/s1
InChIKeyGWOYJPHZWSWRIF-SSDOTTSWSA-N
XLogP4.04
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.70
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 3389681
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 2457463
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488652
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 23824731
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417911
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7709638
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454907
[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454967
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2358382
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46790038
[(2S)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 2380117

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate (CID 7967501) is [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is C[C@@H](OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is GWOYJPHZWSWRIF-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H10ClF3N2O6/c1-7(26-14(23)11-4-5-12(27-11)21(24)25)13(22)20-10-6-8(15(17,18)19)2-3-9(10)16/h2-7H,1H3,(H,20,22)/t7-/m1/s1.
What are the key properties of [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate?
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 406.70 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 7967501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).