2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

C16H16ClF3N2O4 — CID 66880348

IUPAC2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1c(Cl)cccc1N1CCC(CC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClN2O2.C2HF3O2/c15-12-2-1-3-13(11(12)9-16)17-6-4-10(5-7-17)8-14(18)19;3-2(4,5)1(6)7/h1-3,10H,4-8H2,(H,18,19);(H,6,7)
InChIKeyPBEZTBJRMSCGAF-UHFFFAOYSA-N
MW392.76 g/mol
LogP3.54
Rot. Bonds3

About 2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 66880348) has the molecular formula C16H16ClF3N2O4 and a molecular weight of 392.76 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID66880348
Molecular FormulaC16H16ClF3N2O4
Molecular Weight392.76 g/mol
Exact Mass392.08
IUPAC Name2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1c(Cl)cccc1N1CCC(CC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15ClN2O2.C2HF3O2/c15-12-2-1-3-13(11(12)9-16)17-6-4-10(5-7-17)8-14(18)19;3-2(4,5)1(6)7/h1-3,10H,4-8H2,(H,18,19);(H,6,7)
InChIKeyPBEZTBJRMSCGAF-UHFFFAOYSA-N
XLogP3.54
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.76
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 66880348) is 2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is N#Cc1c(Cl)cccc1N1CCC(CC(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PBEZTBJRMSCGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2.C2HF3O2/c15-12-2-1-3-13(11(12)9-16)17-6-4-10(5-7-17)8-14(18)19;3-2(4,5)1(6)7/h1-3,10H,4-8H2,(H,18,19);(H,6,7).
What are the key properties of 2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 392.76 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-cyanophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66880348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).