ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride

C10H11ClF3NO — CID 2730239

IUPACethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO.ClH/c1-2-15-9(14)7-4-3-5-8(6-7)10(11,12)13;/h3-6,14H,2H2,1H3;1H/b14-9-;
InChIKeyKIWWFKXOBBZDRQ-WQRRWHLMSA-N
MW253.65 g/mol
LogP3.49
Rot. Bonds2

About ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride

ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride (PubChem CID 2730239) has the molecular formula C10H11ClF3NO and a molecular weight of 253.65 g/mol. Its IUPAC name is ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride
PubChem CID2730239
Molecular FormulaC10H11ClF3NO
Molecular Weight253.65 g/mol
Exact Mass253.05
IUPAC Nameethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H10F3NO.ClH/c1-2-15-9(14)7-4-3-5-8(6-7)10(11,12)13;/h3-6,14H,2H2,1H3;1H/b14-9-;
InChIKeyKIWWFKXOBBZDRQ-WQRRWHLMSA-N
XLogP3.49
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride?
The IUPAC name of ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride (CID 2730239) is ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride.
What is the SMILES notation for ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride?
The canonical SMILES for ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride is Cl.[H]/N=C(\OCC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride?
The InChIKey is KIWWFKXOBBZDRQ-WQRRWHLMSA-N. The full InChI is InChI=1S/C10H10F3NO.ClH/c1-2-15-9(14)7-4-3-5-8(6-7)10(11,12)13;/h3-6,14H,2H2,1H3;1H/b14-9-;.
What are the key properties of ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride?
ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride has a molecular weight of 253.65 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(trifluoromethyl)benzenecarboximidate;hydrochloride is sourced from PubChem (CID 2730239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).