4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid

C12H20F3NO2 — CID 55145947

IUPAC4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid
SMILESCCCC1CCN(C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2/c1-2-3-9-4-6-16(7-5-9)10(8-11(17)18)12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyNXPWNPYYTIZRPR-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.90
Rot. Bonds5

About 4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid

4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid (PubChem CID 55145947) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid
PubChem CID55145947
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid
SMILESCCCC1CCN(C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C12H20F3NO2/c1-2-3-9-4-6-16(7-5-9)10(8-11(17)18)12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyNXPWNPYYTIZRPR-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 83916793
4,4,4-Trifluoro-3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid
CID 90023610
(2R)-1-(4,4-difluorocyclohexyl)-2-methylpyrrolidine-3-carboxylic acid
CID 118551185
1-(1,1,1-Trifluoropropan-2-yl)piperidine-4-carboxylic acid
CID 121379714
1-(1,1,1-Trifluoro-2-methylpropan-2-yl)piperidine-4-carboxylic acid
CID 121389485
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
Ethane;1-(1,1,1-trifluoro-2-methylpropan-2-yl)piperidine-4-carboxylic acid
CID 145094765
4-[4-Methoxycarbonyl-2-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 146417906
(2S)-4-(3,3-difluoropiperidin-1-yl)-2-ethylbutanoic acid
CID 159503206
(2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid
CID 162115122
2,6-Dimethyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 162509660

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid (CID 55145947) is 4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid is CCCC1CCN(C(CC(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid?
The InChIKey is NXPWNPYYTIZRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-2-3-9-4-6-16(7-5-9)10(8-11(17)18)12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid?
4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid has a molecular weight of 267.29 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-propylpiperidin-1-yl)butanoic acid is sourced from PubChem (CID 55145947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).