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

C12H14ClF3N2O2 — CID 118293670

IUPACmethyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OC)c1ccc(C(=O)NCCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2.ClH/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);1H/b16-10-;
InChIKeyPYGUCLYGOPMBIF-HYMQDMCPSA-N
MW310.70 g/mol
LogP2.76
Rot. Bonds4

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

methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride (PubChem CID 118293670) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride
PubChem CID118293670
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Namemethyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OC)c1ccc(C(=O)NCCC(F)(F)F)cc1
InChIInChI=1S/C12H13F3N2O2.ClH/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);1H/b16-10-;
InChIKeyPYGUCLYGOPMBIF-HYMQDMCPSA-N
XLogP2.76
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.76
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;hydrochloride?
The IUPAC name of methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride (CID 118293670) is methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride.
What is the SMILES notation for methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride?
The canonical SMILES for methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride is Cl.[H]/N=C(\OC)c1ccc(C(=O)NCCC(F)(F)F)cc1.
What is the InChIKey of methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride?
The InChIKey is PYGUCLYGOPMBIF-HYMQDMCPSA-N. The full InChI is InChI=1S/C12H13F3N2O2.ClH/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);1H/b16-10-;.
What are the key properties of methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride?
methyl 4-(3,3,3-trifluoropropylcarbamoyl)benzenecarboximidate;hydrochloride has a molecular weight of 310.70 g/mol, XLogP of 2.76, 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;hydrochloride is sourced from PubChem (CID 118293670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).