[2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium

C10H8ClF3NO+ — CID 91608727

IUPAC[2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium
SMILESC=[N+](C)C(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H8ClF3NO/c1-15(2)9(16)7-5-6(10(12,13)14)3-4-8(7)11/h3-5H,1H2,2H3/q+1
InChIKeySCCNQHISTNQLEC-UHFFFAOYSA-N
MW250.63 g/mol
LogP2.84
Rot. Bonds1

About [2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium

[2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium (PubChem CID 91608727) has the molecular formula C10H8ClF3NO+ and a molecular weight of 250.63 g/mol. Its IUPAC name is [2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium
PubChem CID91608727
Molecular FormulaC10H8ClF3NO+
Molecular Weight250.63 g/mol
Exact Mass250.02
IUPAC Name[2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium
SMILESC=[N+](C)C(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H8ClF3NO/c1-15(2)9(16)7-5-6(10(12,13)14)3-4-8(7)11/h3-5H,1H2,2H3/q+1
InChIKeySCCNQHISTNQLEC-UHFFFAOYSA-N
XLogP2.84
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.63
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
2-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]ethanone
CID 2783183
2-chloro-1-[2-chloro-5-(trifluoromethyl)phenyl]butan-1-one
CID 146009571
1-[2-chloro-4-(trifluoromethyl)phenyl]-2-methylprop-2-en-1-one
CID 146009782
4-[2-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 82297621
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
2-chloro-N-hydroxy-5-(trifluoromethyl)benzenecarboximidoyl chloride
CID 153354866
(1Z)-2-chloro-N-hydroxy-5-(trifluoromethyl)benzenecarboximidoyl chloride
CID 155775657
2-chloro-5-(trifluoromethyl)benzenesulfinic acid
CID 20739303
5-bromo-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-one
CID 146009577
(4-chloro-3-fluorophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 107996851
2-(chloromethyl)-5-(trifluoromethyl)benzoic acid
CID 91883386

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium?
The IUPAC name of [2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium (CID 91608727) is [2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium.
What is the SMILES notation for [2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium?
The canonical SMILES for [2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium is C=[N+](C)C(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium?
The InChIKey is SCCNQHISTNQLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3NO/c1-15(2)9(16)7-5-6(10(12,13)14)3-4-8(7)11/h3-5H,1H2,2H3/q+1.
What are the key properties of [2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium?
[2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium has a molecular weight of 250.63 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(trifluoromethyl)benzoyl]-methyl-methylideneazanium is sourced from PubChem (CID 91608727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).