methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate

C17H18FNO3 — CID 139498276

IUPACmethyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(N(C)C(=O)c2ccccc2)C1(C)F
InChIInChI=1S/C17H18FNO3/c1-17(18)13(16(21)22-3)10-7-11-14(17)19(2)15(20)12-8-5-4-6-9-12/h4-11,14H,1-3H3
InChIKeyCLKAFJCEMQLXRA-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.52
Rot. Bonds3

About methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate

methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 139498276) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID139498276
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Namemethyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(N(C)C(=O)c2ccccc2)C1(C)F
InChIInChI=1S/C17H18FNO3/c1-17(18)13(16(21)22-3)10-7-11-14(17)19(2)15(20)12-8-5-4-6-9-12/h4-11,14H,1-3H3
InChIKeyCLKAFJCEMQLXRA-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate (CID 139498276) is methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(N(C)C(=O)c2ccccc2)C1(C)F.
What is the InChIKey of methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is CLKAFJCEMQLXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-17(18)13(16(21)22-3)10-7-11-14(17)19(2)15(20)12-8-5-4-6-9-12/h4-11,14H,1-3H3.
What are the key properties of methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate?
methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 303.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 139498276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).