methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate

C12H10ClF3N2O3 — CID 76653723

IUPACmethyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate
SMILESCOC(=O)C(=O)N(N=C(C)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C12H10ClF3N2O3/c1-7(12(14,15)16)17-18(10(19)11(20)21-2)9-6-4-3-5-8(9)13/h3-6H,1-2H3
InChIKeyBDQNYJQACRFDMO-UHFFFAOYSA-N
MW322.67 g/mol
LogP2.78
Rot. Bonds2

About methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate

methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate (PubChem CID 76653723) has the molecular formula C12H10ClF3N2O3 and a molecular weight of 322.67 g/mol. Its IUPAC name is methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate
PubChem CID76653723
Molecular FormulaC12H10ClF3N2O3
Molecular Weight322.67 g/mol
Exact Mass322.03
IUPAC Namemethyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate
SMILESCOC(=O)C(=O)N(N=C(C)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C12H10ClF3N2O3/c1-7(12(14,15)16)17-18(10(19)11(20)21-2)9-6-4-3-5-8(9)13/h3-6H,1-2H3
InChIKeyBDQNYJQACRFDMO-UHFFFAOYSA-N
XLogP2.78
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate?
The IUPAC name of methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate (CID 76653723) is methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate is COC(=O)C(=O)N(N=C(C)C(F)(F)F)c1ccccc1Cl.
What is the InChIKey of methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate?
The InChIKey is BDQNYJQACRFDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2O3/c1-7(12(14,15)16)17-18(10(19)11(20)21-2)9-6-4-3-5-8(9)13/h3-6H,1-2H3.
What are the key properties of methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate?
methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate has a molecular weight of 322.67 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-N-(1,1,1-trifluoropropan-2-ylideneamino)anilino)-2-oxoacetate is sourced from PubChem (CID 76653723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).