2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

C15H11BrF3NO2 — CID 174822238

IUPAC2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1CBr
InChIInChI=1S/C15H11BrF3NO2/c16-8-13-12(14(21)22)6-5-11(20-13)7-9-1-3-10(4-2-9)15(17,18)19/h1-6H,7-8H2,(H,21,22)
InChIKeyZXYPJMXHNOBVRT-UHFFFAOYSA-N
MW374.16 g/mol
LogP4.28
Rot. Bonds4

About 2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 174822238) has the molecular formula C15H11BrF3NO2 and a molecular weight of 374.16 g/mol. Its IUPAC name is 2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
PubChem CID174822238
Molecular FormulaC15H11BrF3NO2
Molecular Weight374.16 g/mol
Exact Mass372.99
IUPAC Name2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1CBr
InChIInChI=1S/C15H11BrF3NO2/c16-8-13-12(14(21)22)6-5-11(20-13)7-9-1-3-10(4-2-9)15(17,18)19/h1-6H,7-8H2,(H,21,22)
InChIKeyZXYPJMXHNOBVRT-UHFFFAOYSA-N
XLogP4.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.16
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(trifluoromethyl)phenyl]acetyl]benzoic acid
CID 159416871
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
bis[2-(bromomethyl)-4-(trifluoromethyl)phenyl]methanone
CID 139698594
3-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115084171
(4R)-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 169004774
2-(methylideneamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 163536086
2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 131492339
6-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylic acid
CID 130098199
2-oxo-3-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]propanoic acid
CID 91058731
ethane;1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indole-3-carboxylic acid
CID 155739241
2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134672483
2-(bromomethyl)-5-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 118855153

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (CID 174822238) is 2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(Cc2ccc(C(F)(F)F)cc2)nc1CBr.
What is the InChIKey of 2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is ZXYPJMXHNOBVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3NO2/c16-8-13-12(14(21)22)6-5-11(20-13)7-9-1-3-10(4-2-9)15(17,18)19/h1-6H,7-8H2,(H,21,22).
What are the key properties of 2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 374.16 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 174822238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).