ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate

C15H17ClF3NO3 — CID 19095605

IUPACethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H17ClF3NO3/c1-2-23-13(21)20-7-3-6-14(22,9-20)10-4-5-12(16)11(8-10)15(17,18)19/h4-5,8,22H,2-3,6-7,9H2,1H3
InChIKeyHKZMQOFWQOGNRF-UHFFFAOYSA-N
MW351.75 g/mol
LogP3.80
Rot. Bonds2

About ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate

ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 19095605) has the molecular formula C15H17ClF3NO3 and a molecular weight of 351.75 g/mol. Its IUPAC name is ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID19095605
Molecular FormulaC15H17ClF3NO3
Molecular Weight351.75 g/mol
Exact Mass351.08
IUPAC Nameethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H17ClF3NO3/c1-2-23-13(21)20-7-3-6-14(22,9-20)10-4-5-12(16)11(8-10)15(17,18)19/h4-5,8,22H,2-3,6-7,9H2,1H3
InChIKeyHKZMQOFWQOGNRF-UHFFFAOYSA-N
XLogP3.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 90117
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone
CID 142080031
Methyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 134990265
4-(4-Chlorophenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-4-ol
CID 2738519
4-[4-Chloro-3-(trifluoromethyl)phenyl]-1-(2-hydroxy-2-phenylethyl)piperidin-4-ol
CID 16672830
1-[2-(4-Chlorophenyl)-2-hydroxyethyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 16677314
Ethyl 4-(4-chloro-3-(trifluoromethyl)phenyl)-4-hydroxypiperidine-1-carboxylate
CID 89106
4-[4-Chloro-3-(trifluoromethyl)phenyl]-1-propylpiperidin-4-ol
CID 11493508
4-[4-Chloro-3-(trifluoromethyl)phenyl]-1-ethylpiperidin-4-ol
CID 11716504
Ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxylate
CID 19095602
3-[4-Chloro-3-(trifluoromethyl)phenyl]piperidin-3-ol
CID 19095627
4-(2-Chloro-5-trifluoromethyl-phenyl)-1-propyl-piperidin-4-ol
CID 22345161

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate (CID 19095605) is ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate is CCOC(=O)N1CCCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is HKZMQOFWQOGNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO3/c1-2-23-13(21)20-7-3-6-14(22,9-20)10-4-5-12(16)11(8-10)15(17,18)19/h4-5,8,22H,2-3,6-7,9H2,1H3.
What are the key properties of ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate?
ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 351.75 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 19095605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).