4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid

C14H14ClF4NO3 — CID 139510276

IUPAC4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC([C@H](Oc2ccc(F)cc2Cl)C(F)(F)F)CC1
InChIInChI=1S/C14H14ClF4NO3/c15-10-7-9(16)1-2-11(10)23-12(14(17,18)19)8-3-5-20(6-4-8)13(21)22/h1-2,7-8,12H,3-6H2,(H,21,22)/t12-/m0/s1
InChIKeySUODIKXNIUPQJI-LBPRGKRZSA-N
MW355.72 g/mol
LogP4.18
Rot. Bonds3

About 4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid

4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid (PubChem CID 139510276) has the molecular formula C14H14ClF4NO3 and a molecular weight of 355.72 g/mol. Its IUPAC name is 4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid
PubChem CID139510276
Molecular FormulaC14H14ClF4NO3
Molecular Weight355.72 g/mol
Exact Mass355.06
IUPAC Name4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC([C@H](Oc2ccc(F)cc2Cl)C(F)(F)F)CC1
InChIInChI=1S/C14H14ClF4NO3/c15-10-7-9(16)1-2-11(10)23-12(14(17,18)19)8-3-5-20(6-4-8)13(21)22/h1-2,7-8,12H,3-6H2,(H,21,22)/t12-/m0/s1
InChIKeySUODIKXNIUPQJI-LBPRGKRZSA-N
XLogP4.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.72
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid (CID 139510276) is 4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC([C@H](Oc2ccc(F)cc2Cl)C(F)(F)F)CC1.
What is the InChIKey of 4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid?
The InChIKey is SUODIKXNIUPQJI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H14ClF4NO3/c15-10-7-9(16)1-2-11(10)23-12(14(17,18)19)8-3-5-20(6-4-8)13(21)22/h1-2,7-8,12H,3-6H2,(H,21,22)/t12-/m0/s1.
What are the key properties of 4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid?
4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid has a molecular weight of 355.72 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(2-chloro-4-fluorophenoxy)-2,2,2-trifluoroethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 139510276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).