2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium

C14H21ClFN2O+ — CID 90066938

IUPAC2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium
SMILESCCc1c(F)cc(C(=O)NCC[N+](C)(C)C)cc1Cl
InChIInChI=1S/C14H20ClFN2O/c1-5-11-12(15)8-10(9-13(11)16)14(19)17-6-7-18(2,3)4/h8-9H,5-7H2,1-4H3/p+1
InChIKeyHVORTDOCFBFPNZ-UHFFFAOYSA-O
MW287.79 g/mol
LogP2.48
Rot. Bonds5

About 2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium

2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium (PubChem CID 90066938) has the molecular formula C14H21ClFN2O+ and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium
PubChem CID90066938
Molecular FormulaC14H21ClFN2O+
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium
SMILESCCc1c(F)cc(C(=O)NCC[N+](C)(C)C)cc1Cl
InChIInChI=1S/C14H20ClFN2O/c1-5-11-12(15)8-10(9-13(11)16)14(19)17-6-7-18(2,3)4/h8-9H,5-7H2,1-4H3/p+1
InChIKeyHVORTDOCFBFPNZ-UHFFFAOYSA-O
XLogP2.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium?
The IUPAC name of 2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium (CID 90066938) is 2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium?
The canonical SMILES for 2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium is CCc1c(F)cc(C(=O)NCC[N+](C)(C)C)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium?
The InChIKey is HVORTDOCFBFPNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20ClFN2O/c1-5-11-12(15)8-10(9-13(11)16)14(19)17-6-7-18(2,3)4/h8-9H,5-7H2,1-4H3/p+1.
What are the key properties of 2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium?
2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium has a molecular weight of 287.79 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethyl-5-fluorobenzoyl)amino]ethyl-trimethylazanium is sourced from PubChem (CID 90066938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).