4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid

C14H24F3NO3 — CID 63127047

IUPAC4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C14H24F3NO3/c1-2-4-13(12(19)20)5-8-18(9-6-13)7-3-10-21-11-14(15,16)17/h2-11H2,1H3,(H,19,20)
InChIKeyZVLSWUKTUMHJSJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.92
Rot. Bonds8

About 4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid

4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid (PubChem CID 63127047) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid
PubChem CID63127047
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Name4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(CCCOCC(F)(F)F)CC1
InChIInChI=1S/C14H24F3NO3/c1-2-4-13(12(19)20)5-8-18(9-6-13)7-3-10-21-11-14(15,16)17/h2-11H2,1H3,(H,19,20)
InChIKeyZVLSWUKTUMHJSJ-UHFFFAOYSA-N
XLogP2.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S,4R)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 142457403
4-[(2R,4S)-4-methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 142457464
4-[4-Methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 146417906
4-(2,2-Dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid
CID 170431611
1-(3-Methoxy-3-methylbutyl)-4-propylpiperidine-4-carboxylic acid
CID 103034698
4-[[Ethyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
CID 55066957
2-[1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidin-3-yl]acetic acid
CID 55105239
4-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid
CID 55176800
4-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-4-carboxylic acid
CID 55177377
1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidine-4-carboxylic acid
CID 61490946
3-[1-[3-(2,2,2-Trifluoroethoxy)propyl]piperidin-4-yl]propanoic acid
CID 62218065
4-[[Propyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carboxylic acid
CID 62390835

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid (CID 63127047) is 4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(CCCOCC(F)(F)F)CC1.
What is the InChIKey of 4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid?
The InChIKey is ZVLSWUKTUMHJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-2-4-13(12(19)20)5-8-18(9-6-13)7-3-10-21-11-14(15,16)17/h2-11H2,1H3,(H,19,20).
What are the key properties of 4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid?
4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 63127047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).