2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

C17H16F6N2O4 — CID 87656987

IUPAC2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C(F)(F)F)cc1N1CCC(CC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15F3N2O2.C2HF3O2/c16-15(17,18)12-2-1-11(9-19)13(8-12)20-5-3-10(4-6-20)7-14(21)22;3-2(4,5)1(6)7/h1-2,8,10H,3-7H2,(H,21,22);(H,6,7)
InChIKeyHVFQHTSGSLYYIW-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.90
Rot. Bonds3

About 2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 87656987) has the molecular formula C17H16F6N2O4 and a molecular weight of 426.31 g/mol. Its IUPAC name is 2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID87656987
Molecular FormulaC17H16F6N2O4
Molecular Weight426.31 g/mol
Exact Mass426.10
IUPAC Name2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C(F)(F)F)cc1N1CCC(CC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15F3N2O2.C2HF3O2/c16-15(17,18)12-2-1-11(9-19)13(8-12)20-5-3-10(4-6-20)7-14(21)22;3-2(4,5)1(6)7/h1-2,8,10H,3-7H2,(H,21,22);(H,6,7)
InChIKeyHVFQHTSGSLYYIW-UHFFFAOYSA-N
XLogP3.90
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 87656987) is 2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is N#Cc1ccc(C(F)(F)F)cc1N1CCC(CC(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HVFQHTSGSLYYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2.C2HF3O2/c16-15(17,18)12-2-1-11(9-19)13(8-12)20-5-3-10(4-6-20)7-14(21)22;3-2(4,5)1(6)7/h1-2,8,10H,3-7H2,(H,21,22);(H,6,7).
What are the key properties of 2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 426.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-cyano-5-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87656987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).