3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid

C12H11F3N2O2 — CID 114490783

IUPAC3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)8-3-6-17(7-4-8)9-2-1-5-16-10(9)11(18)19/h1-3,5H,4,6-7H2,(H,18,19)
InChIKeyVCHWPVBHTTTXSL-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.48
Rot. Bonds2

About 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid

3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid (PubChem CID 114490783) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid
PubChem CID114490783
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H11F3N2O2/c13-12(14,15)8-3-6-17(7-4-8)9-2-1-5-16-10(9)11(18)19/h1-3,5H,4,6-7H2,(H,18,19)
InChIKeyVCHWPVBHTTTXSL-UHFFFAOYSA-N
XLogP2.48
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-pyridinyl]methanamine
CID 114489498
1-[2-methoxy-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
CID 114490046
3-(triazol-2-yl)pyridine-2-carboxylic acid
CID 66742288
(E)-3-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
CID 114490365
5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
CID 114490010
1-[5-bromo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]ethanone
CID 114490048
3-(3,4,5-trimethylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 114541181
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyrazin-2-amine
CID 113338983
1-[2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]propan-1-amine
CID 114490083
3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-2-carbonitrile
CID 114460087
[2-ethylsulfanyl-6-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]phenyl]methanamine
CID 114489474

Frequently Asked Questions

What is the IUPAC name of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid (CID 114490783) is 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid is O=C(O)c1ncccc1N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is VCHWPVBHTTTXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c13-12(14,15)8-3-6-17(7-4-8)9-2-1-5-16-10(9)11(18)19/h1-3,5H,4,6-7H2,(H,18,19).
What are the key properties of 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid?
3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 272.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 114490783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).