methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate

C12H13F3N2O2 — CID 118293671

IUPACmethyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate
SMILES[H]/N=C(\OC)c1ccc(C(=O)NCCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2/c1-19-10(16)8-2-4-9(5-3-8)11(18)17-7-6-12(13,14)15/h2-5,16H,6-7H2,1H3,(H,17,18)/b16-10-
InChIKeyIRCCMHBHHUJIOA-YBEGLDIGSA-N
MW274.24 g/mol
LogP2.34
Rot. Bonds4

About methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate

methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate (PubChem CID 118293671) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate.

Molecular Properties

Compound Namemethyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate
PubChem CID118293671
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Namemethyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate
SMILES[H]/N=C(\OC)c1ccc(C(=O)NCCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2/c1-19-10(16)8-2-4-9(5-3-8)11(18)17-7-6-12(13,14)15/h2-5,16H,6-7H2,1H3,(H,17,18)/b16-10-
InChIKeyIRCCMHBHHUJIOA-YBEGLDIGSA-N
XLogP2.34
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate?
The IUPAC name of methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate (CID 118293671) is methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate.
What is the SMILES notation for methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate?
The canonical SMILES for methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate is [H]/N=C(\OC)c1ccc(C(=O)NCCC(F)(F)F)cc1.
What is the InChIKey of methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate?
The InChIKey is IRCCMHBHHUJIOA-YBEGLDIGSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-19-10(16)8-2-4-9(5-3-8)11(18)17-7-6-12(13,14)15/h2-5,16H,6-7H2,1H3,(H,17,18)/b16-10-.
What are the key properties of methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate?
methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate has a molecular weight of 274.24 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate is sourced from PubChem (CID 118293671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).