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

C14H18F3NO3 — CID 114490495

IUPAC4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC=C(C(F)(F)F)CC2)CC1
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)11-5-7-18(8-6-11)12(19)9-1-3-10(4-2-9)13(20)21/h5,9-10H,1-4,6-8H2,(H,20,21)
InChIKeyKDINDUMEUCVCMV-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.60
Rot. Bonds2

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

4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 114490495) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID114490495
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CC=C(C(F)(F)F)CC2)CC1
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)11-5-7-18(8-6-11)12(19)9-1-3-10(4-2-9)13(20)21/h5,9-10H,1-4,6-8H2,(H,20,21)
InChIKeyKDINDUMEUCVCMV-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 114490495) is 4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CC=C(C(F)(F)F)CC2)CC1.
What is the InChIKey of 4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is KDINDUMEUCVCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c15-14(16,17)11-5-7-18(8-6-11)12(19)9-1-3-10(4-2-9)13(20)21/h5,9-10H,1-4,6-8H2,(H,20,21).
What are the key properties of 4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114490495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).