2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid

C13H13F4NO3 — CID 135283990

IUPAC2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OC(F)(F)F)CC1c1ccc(F)cc1
InChIInChI=1S/C13H13F4NO3/c14-9-3-1-8(2-4-9)11-7-10(21-13(15,16)17)5-6-18(11)12(19)20/h1-4,10-11H,5-7H2,(H,19,20)
InChIKeyFJTKYEXORAEJKB-UHFFFAOYSA-N
MW307.24 g/mol
LogP3.55
Rot. Bonds2

About 2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid

2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid (PubChem CID 135283990) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid
PubChem CID135283990
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OC(F)(F)F)CC1c1ccc(F)cc1
InChIInChI=1S/C13H13F4NO3/c14-9-3-1-8(2-4-9)11-7-10(21-13(15,16)17)5-6-18(11)12(19)20/h1-4,10-11H,5-7H2,(H,19,20)
InChIKeyFJTKYEXORAEJKB-UHFFFAOYSA-N
XLogP3.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(difluoromethoxy)-2-(4-fluorophenyl)piperidine-1-carboxylic acid
CID 135338215
2-(4-fluorophenyl)-4-prop-2-ynylpiperidine-1-carboxylic acid
CID 87216734
tert-butyl 2-(4-fluorophenyl)-4-methylsulfonyloxypiperidine-1-carboxylate
CID 87564416
(2R,4S)-1-methyl-2-phenyl-4-(trifluoromethoxy)piperidine
CID 149125119
tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
(2R)-2-(4-fluorophenyl)-4-hydroxyiminopiperidine-1-carboxylic acid
CID 173168868
(2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid
CID 175559040
sodium;boranuide;(2R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylic acid
CID 174054519
2-(4-tert-butylphenyl)piperidine-1,4-dicarboxylic acid
CID 66732406
dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66734931
4-[methyl-(2,2,2-trifluoroacetyl)amino]-2-phenylpiperidine-1-carboxylic acid
CID 175786628
(2S,3S)-3-(4-fluorophenyl)-2-formylpyrrolidine-1-carboxylic acid
CID 118089137

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid (CID 135283990) is 2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid is O=C(O)N1CCC(OC(F)(F)F)CC1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid?
The InChIKey is FJTKYEXORAEJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c14-9-3-1-8(2-4-9)11-7-10(21-13(15,16)17)5-6-18(11)12(19)20/h1-4,10-11H,5-7H2,(H,19,20).
What are the key properties of 2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid?
2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid has a molecular weight of 307.24 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(trifluoromethoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 135283990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).