ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate

C17H18ClF4NO3 — CID 19908859

IUPACethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)C(F)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H18ClF4NO3/c1-2-26-16(25)13-5-3-4-8-23(13)15(24)14(19)10-6-7-11(12(18)9-10)17(20,21)22/h6-7,9,13-14H,2-5,8H2,1H3
InChIKeyMMJYIIJEUOZYJH-UHFFFAOYSA-N
MW395.78 g/mol
LogP4.31
Rot. Bonds4

About ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate

ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate (PubChem CID 19908859) has the molecular formula C17H18ClF4NO3 and a molecular weight of 395.78 g/mol. Its IUPAC name is ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate
PubChem CID19908859
Molecular FormulaC17H18ClF4NO3
Molecular Weight395.78 g/mol
Exact Mass395.09
IUPAC Nameethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)C(F)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H18ClF4NO3/c1-2-26-16(25)13-5-3-4-8-23(13)15(24)14(19)10-6-7-11(12(18)9-10)17(20,21)22/h6-7,9,13-14H,2-5,8H2,1H3
InChIKeyMMJYIIJEUOZYJH-UHFFFAOYSA-N
XLogP4.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.78
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Morpholine, 4-(4-(3-chloro-4-(1-methylethyl)phenyl)-1-oxobutyl)-
CID 208676
3-(3-Chloro-4-methylphenyl)-1-morpholin-4-ylpropan-1-one
CID 25597729
2-(2-Chlorophenyl)-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 71796124
Ethyl 3-(2,6-dichlorophenyl)-2-piperidin-1-ylpropanoate
CID 102413327
Ethyl 2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 15682162
Methyl 4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-1-methylpiperidine-2-carboxylate
CID 18403489
Ethyl 2-[[2-(2,6-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 18964276
Ethyl 2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 18964291
Ethyl 1-[2-(4-chlorophenyl)-2-fluoroacetyl]piperidine-2-carboxylate
CID 19908856
Methyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylate
CID 19908866
Ethyl 1-[2-[2-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate
CID 19908869
Ethyl 1-[2-chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]acetyl]piperidine-2-carboxylate
CID 19908873

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate (CID 19908859) is ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)C(F)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate?
The InChIKey is MMJYIIJEUOZYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF4NO3/c1-2-26-16(25)13-5-3-4-8-23(13)15(24)14(19)10-6-7-11(12(18)9-10)17(20,21)22/h6-7,9,13-14H,2-5,8H2,1H3.
What are the key properties of ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate?
ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate has a molecular weight of 395.78 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-2-fluoroacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 19908859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).