N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide

C17H12F3N2O+ — CID 162539298

IUPACN-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide
SMILESO=C(/N=[N+]1\CC=Cc2ccccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F3N2O/c18-17(19,20)14-9-7-13(8-10-14)16(23)21-22-11-3-5-12-4-1-2-6-15(12)22/h1-10H,11H2/q+1/b22-21+
InChIKeyNXNOHZFCBGWKHX-QURGRASLSA-N
MW317.29 g/mol
LogP4.67
Rot. Bonds1

About N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide

N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide (PubChem CID 162539298) has the molecular formula C17H12F3N2O+ and a molecular weight of 317.29 g/mol. Its IUPAC name is N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide
PubChem CID162539298
Molecular FormulaC17H12F3N2O+
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC NameN-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide
SMILESO=C(/N=[N+]1\CC=Cc2ccccc21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H12F3N2O/c18-17(19,20)14-9-7-13(8-10-14)16(23)21-22-11-3-5-12-4-1-2-6-15(12)22/h1-10H,11H2/q+1/b22-21+
InChIKeyNXNOHZFCBGWKHX-QURGRASLSA-N
XLogP4.67
TPSA32.44 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide (CID 162539298) is N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide is O=C(/N=[N+]1\CC=Cc2ccccc21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide?
The InChIKey is NXNOHZFCBGWKHX-QURGRASLSA-N. The full InChI is InChI=1S/C17H12F3N2O/c18-17(19,20)14-9-7-13(8-10-14)16(23)21-22-11-3-5-12-4-1-2-6-15(12)22/h1-10H,11H2/q+1/b22-21+.
What are the key properties of N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide?
N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide has a molecular weight of 317.29 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-quinolin-1-ium-1-ylidene)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162539298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).