4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid

C10H11F3N2O2 — CID 175596848

IUPAC4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid
SMILESCN(C)C(F)(c1ccnc(C(=O)O)c1)C(F)F
InChIInChI=1S/C10H11F3N2O2/c1-15(2)10(13,9(11)12)6-3-4-14-7(5-6)8(16)17/h3-5,9H,1-2H3,(H,16,17)
InChIKeyNEKMOIASPBYSMN-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.73
Rot. Bonds4

About 4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid

4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid (PubChem CID 175596848) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is 4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid
PubChem CID175596848
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid
SMILESCN(C)C(F)(c1ccnc(C(=O)O)c1)C(F)F
InChIInChI=1S/C10H11F3N2O2/c1-15(2)10(13,9(11)12)6-3-4-14-7(5-6)8(16)17/h3-5,9H,1-2H3,(H,16,17)
InChIKeyNEKMOIASPBYSMN-UHFFFAOYSA-N
XLogP1.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(1,1-difluoro-2-methylpropan-2-yl)pyridine-2-carboxylic acid
CID 167511379
4-[methyl(3-methylbutan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 113352920
4-[ethyl(2,2,2-trifluoroethyl)amino]pyridine-2-carboxylic acid
CID 55009203
4-(trifluoromethylsulfanyl)pyridine-2-carboxylic acid
CID 79554205
propan-2-yl 4-(trifluoromethyl)pyridine-2-carboxylate
CID 133058578
hydrazine;pyridine-2,4-dicarboxylic acid
CID 71369189
4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pyridine-2-carboxylic acid
CID 103309187
4-aminopyridine-2-carboxylic acid;ethane
CID 91192468
4-[methyl(methylsulfonyl)amino]pyridine-2-carboxylic acid
CID 2052732
4-[(2,2,2-trifluoroacetyl)amino]pyridine-2-carboxylic acid
CID 63651413
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid
CID 79561374
4-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylpyridine-2-carboxylic acid
CID 107303411

Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid (CID 175596848) is 4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid is CN(C)C(F)(c1ccnc(C(=O)O)c1)C(F)F.
What is the InChIKey of 4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid?
The InChIKey is NEKMOIASPBYSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-15(2)10(13,9(11)12)6-3-4-14-7(5-6)8(16)17/h3-5,9H,1-2H3,(H,16,17).
What are the key properties of 4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid?
4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid has a molecular weight of 248.20 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)-1,2,2-trifluoroethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175596848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).