ethyl 3-(trifluoromethyl)benzenecarboximidate chloride

C10H10ClF3NO- — CID 45108650

IUPACethyl 3-(trifluoromethyl)benzenecarboximidate chloride
SMILES[Cl-].[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/p-1/b14-9-;
InChIKeyKIWWFKXOBBZDRQ-WQRRWHLMSA-M
MW252.64 g/mol
LogP0.07
Rot. Bonds2

About ethyl 3-(trifluoromethyl)benzenecarboximidate chloride

ethyl 3-(trifluoromethyl)benzenecarboximidate chloride (PubChem CID 45108650) has the molecular formula C10H10ClF3NO- and a molecular weight of 252.64 g/mol. Its IUPAC name is ethyl 3-(trifluoromethyl)benzenecarboximidate chloride.

Molecular Properties

Compound Nameethyl 3-(trifluoromethyl)benzenecarboximidate chloride
PubChem CID45108650
Molecular FormulaC10H10ClF3NO-
Molecular Weight252.64 g/mol
Exact Mass252.04
IUPAC Nameethyl 3-(trifluoromethyl)benzenecarboximidate chloride
SMILES[Cl-].[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/p-1/b14-9-;
InChIKeyKIWWFKXOBBZDRQ-WQRRWHLMSA-M
XLogP0.07
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.64
LogP ≤ 50.07
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 chloride?
The IUPAC name of ethyl 3-(trifluoromethyl)benzenecarboximidate chloride (CID 45108650) is ethyl 3-(trifluoromethyl)benzenecarboximidate chloride.
What is the SMILES notation for ethyl 3-(trifluoromethyl)benzenecarboximidate chloride?
The canonical SMILES for ethyl 3-(trifluoromethyl)benzenecarboximidate chloride is [Cl-].[H]/N=C(\OCC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-(trifluoromethyl)benzenecarboximidate chloride?
The InChIKey is KIWWFKXOBBZDRQ-WQRRWHLMSA-M. 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/p-1/b14-9-;.
What are the key properties of ethyl 3-(trifluoromethyl)benzenecarboximidate chloride?
ethyl 3-(trifluoromethyl)benzenecarboximidate chloride has a molecular weight of 252.64 g/mol, XLogP of 0.07, 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 chloride is sourced from PubChem (CID 45108650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).