methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate

C16H20FNO3 — CID 59411689

IUPACmethyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(C2CCC(C)CC2)cc1F
InChIInChI=1S/C16H20FNO3/c1-10-3-5-11(6-4-10)12-7-8-14(13(17)9-12)18-15(19)16(20)21-2/h7-11H,3-6H2,1-2H3,(H,18,19)
InChIKeyMDTAGZSSSIWUQA-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.23
Rot. Bonds2

About methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate

methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate (PubChem CID 59411689) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate
PubChem CID59411689
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(C2CCC(C)CC2)cc1F
InChIInChI=1S/C16H20FNO3/c1-10-3-5-11(6-4-10)12-7-8-14(13(17)9-12)18-15(19)16(20)21-2/h7-11H,3-6H2,1-2H3,(H,18,19)
InChIKeyMDTAGZSSSIWUQA-UHFFFAOYSA-N
XLogP3.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate (CID 59411689) is methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc(C2CCC(C)CC2)cc1F.
What is the InChIKey of methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate?
The InChIKey is MDTAGZSSSIWUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-10-3-5-11(6-4-10)12-7-8-14(13(17)9-12)18-15(19)16(20)21-2/h7-11H,3-6H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate?
methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate has a molecular weight of 293.34 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-(4-methylcyclohexyl)anilino]-2-oxoacetate is sourced from PubChem (CID 59411689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).