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

C11H12F3NO3 — CID 113368457

IUPAC1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CC=C(C(F)(F)F)CC2)CC1
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)7-1-5-15(6-2-7)8(16)10(3-4-10)9(17)18/h1H,2-6H2,(H,17,18)
InChIKeyQGTKGTTUMRZHFV-UHFFFAOYSA-N
MW263.21 g/mol
LogP1.57
Rot. Bonds2

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

1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 113368457) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID113368457
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CC=C(C(F)(F)F)CC2)CC1
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)7-1-5-15(6-2-7)8(16)10(3-4-10)9(17)18/h1H,2-6H2,(H,17,18)
InChIKeyQGTKGTTUMRZHFV-UHFFFAOYSA-N
XLogP1.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxylic acid
CID 114490432
2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489735
2-amino-2-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489854
(E)-4-oxo-4-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]but-2-enoic acid
CID 114490301
[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 115772196
2-piperidin-4-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489853
(3-fluoro-4-pyridinyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 115772156
2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]oxyacetic acid
CID 114490381
N-ethyl-N-methyl-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 114489749
2-hydroxyethyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 114490825
2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]thiophene-3-carboxylic acid
CID 114490360
2-[prop-2-enyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]acetic acid
CID 114490421

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 113368457) is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)N2CC=C(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is QGTKGTTUMRZHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c12-11(13,14)7-1-5-15(6-2-7)8(16)10(3-4-10)9(17)18/h1H,2-6H2,(H,17,18).
What are the key properties of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid?
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 263.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113368457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).