1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide

C14H12BrF3N2O — CID 11792963

IUPAC1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
SMILESNC(=O)c1ccc[15n+](Cc2ccc(C(F)(F)F)cc2)c1.[Br-]
InChIInChI=1S/C14H11F3N2O.BrH/c15-14(16,17)12-5-3-10(4-6-12)8-19-7-1-2-11(9-19)13(18)20;/h1-7,9H,8H2,(H-,18,20);1H/i19+1;
InChIKeyQBQJLCYEUJYRQK-OQDUUNEASA-N
MW362.15 g/mol
LogP-0.86
Rot. Bonds3

About 1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide

1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide (PubChem CID 11792963) has the molecular formula C14H12BrF3N2O and a molecular weight of 362.15 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
PubChem CID11792963
Molecular FormulaC14H12BrF3N2O
Molecular Weight362.15 g/mol
Exact Mass361.01
IUPAC Name1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide
SMILESNC(=O)c1ccc[15n+](Cc2ccc(C(F)(F)F)cc2)c1.[Br-]
InChIInChI=1S/C14H11F3N2O.BrH/c15-14(16,17)12-5-3-10(4-6-12)8-19-7-1-2-11(9-19)13(18)20;/h1-7,9H,8H2,(H-,18,20);1H/i19+1;
InChIKeyQBQJLCYEUJYRQK-OQDUUNEASA-N
XLogP-0.86
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide
CID 139224700
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520
4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
CID 171375945
1-[[6-[5-[(3-carbamoylpyridin-1-ium-1-yl)methyl]-2-pyridinyl]-3-pyridinyl]methyl]pyridin-1-ium-3-carboxamide
CID 10723544
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331549
1-[(4-carboxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid fluoride
CID 69331044
1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
CID 71354489
1-[(3-chlorophenyl)methyl]pyridin-1-ium-3-carboxamide chloride
CID 47105317
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide chloride
CID 18285363
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide
CID 139224702
1-[2-[3-(trifluoromethyl)phenoxy]ethoxymethyl]pyridin-1-ium-3-carboxamide
CID 53382129

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide?
The IUPAC name of 1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide (CID 11792963) is 1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide is NC(=O)c1ccc[15n+](Cc2ccc(C(F)(F)F)cc2)c1.[Br-].
What is the InChIKey of 1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide?
The InChIKey is QBQJLCYEUJYRQK-OQDUUNEASA-N. The full InChI is InChI=1S/C14H11F3N2O.BrH/c15-14(16,17)12-5-3-10(4-6-12)8-19-7-1-2-11(9-19)13(18)20;/h1-7,9H,8H2,(H-,18,20);1H/i19+1;.
What are the key properties of 1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide?
1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide has a molecular weight of 362.15 g/mol, XLogP of -0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenyl]methyl](115N)pyridin-1-ium-3-carboxamide bromide is sourced from PubChem (CID 11792963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).