4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid

C8H12F3NO3 — CID 54095264

IUPAC4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)6(13)5-1-3-12(4-2-5)7(14)15/h5-6,13H,1-4H2,(H,14,15)
InChIKeyMWQZZBWDTUHCOB-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.30
Rot. Bonds1

About 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid

4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid (PubChem CID 54095264) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid
PubChem CID54095264
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)6(13)5-1-3-12(4-2-5)7(14)15/h5-6,13H,1-4H2,(H,14,15)
InChIKeyMWQZZBWDTUHCOB-UHFFFAOYSA-N
XLogP1.30
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-Piperidinecarboxylic acid, 3,3-difluoro-4-(hydroxymethyl)-, 1,1-dimethylethyl ester
CID 72207348
Methyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 45123042
tert-Butyl 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylate
CID 49759209
trans-tert-Butyl 3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 90155926
Tert-butyl 4-(2,2-difluoro-1-hydroxyethyl)piperidine-1-carboxylate
CID 129284596
(3R,4R)-rel-tert-Butyl 3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 60165860
4-Hydroxymethyl-piperidine-1-carboxylic acid
CID 18377484
N,N-diethyl-4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxamide
CID 97239660
1-(Trifluoroacetyl)-4-piperidinemethanol
CID 10330779
4-Fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
CID 17799273
4-Fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid
CID 17799274
1-[3,3-Difluoro-4-(hydroxymethyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 46177337

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid (CID 54095264) is 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(C(O)C(F)(F)F)CC1.
What is the InChIKey of 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid?
The InChIKey is MWQZZBWDTUHCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)6(13)5-1-3-12(4-2-5)7(14)15/h5-6,13H,1-4H2,(H,14,15).
What are the key properties of 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid?
4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid has a molecular weight of 227.18 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoro-1-hydroxyethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 54095264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).