methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate

C16H20F3NO2 — CID 58576968

IUPACmethyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3NO2/c1-22-15(21)8-11-20-9-6-13(7-10-20)12-2-4-14(5-3-12)16(17,18)19/h2-5,13H,6-11H2,1H3
InChIKeyNCZPTAPBHLLGNK-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.45
Rot. Bonds4

About methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate

methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate (PubChem CID 58576968) has the molecular formula C16H20F3NO2 and a molecular weight of 315.34 g/mol. Its IUPAC name is methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate
PubChem CID58576968
Molecular FormulaC16H20F3NO2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Namemethyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate
SMILESCOC(=O)CCN1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H20F3NO2/c1-22-15(21)8-11-20-9-6-13(7-10-20)12-2-4-14(5-3-12)16(17,18)19/h2-5,13H,6-11H2,1H3
InChIKeyNCZPTAPBHLLGNK-UHFFFAOYSA-N
XLogP3.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S,4S)-4-(4-ethenylphenyl)-1-methylpiperidine-3-carboxylate
CID 10377864
methyl (3S,4S)-1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate
CID 10802241
N-(3-Methoxy-3-oxopropyl)-N-(2-phenylethyl)-beta-alanine methyl ester
CID 12405801
Ethyl 1-(3-phenylbutyl)-3-piperidinecarboxylate
CID 2845640
4-(4-Ethyl-phenyl)-1-methyl-piperidine-3-carboxylic acid methyl ester
CID 44273284
Lithium 2-[methyl-[3-phenyl-4-[4-(trifluoromethyl)phenyl]butyl]amino]acetate
CID 44303910
Methyl 3-(4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidin-1-yl)-propionate
CID 130453520
1-(2-Acetoxy-ethyl)-1-methyl-4-phenyl-piperidinium
CID 15925894
1-(4-Benzyl piperidin-1-yl)-ethyl acetate
CID 76319412
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
Methyl 1-methyl-4-(4-prop-2-enylphenyl)piperidine-3-carboxylate
CID 18174368

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate (CID 58576968) is methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate is COC(=O)CCN1CCC(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate?
The InChIKey is NCZPTAPBHLLGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-22-15(21)8-11-20-9-6-13(7-10-20)12-2-4-14(5-3-12)16(17,18)19/h2-5,13H,6-11H2,1H3.
What are the key properties of methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate?
methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate has a molecular weight of 315.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 58576968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).