2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde

C16H16F4N2O3 — CID 159707964

IUPAC2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde
SMILESN#Cc1c(F)cccc1N1CCC(CC(=O)O)CC1.O=CC(F)(F)F
InChIInChI=1S/C14H15FN2O2.C2HF3O/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/h1-3,10H,4-8H2,(H,18,19);1H
InChIKeyMYLQJBPNBSFBED-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.14
Rot. Bonds3

About 2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde

2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 159707964) has the molecular formula C16H16F4N2O3 and a molecular weight of 360.31 g/mol. Its IUPAC name is 2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde
PubChem CID159707964
Molecular FormulaC16H16F4N2O3
Molecular Weight360.31 g/mol
Exact Mass360.11
IUPAC Name2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde
SMILESN#Cc1c(F)cccc1N1CCC(CC(=O)O)CC1.O=CC(F)(F)F
InChIInChI=1S/C14H15FN2O2.C2HF3O/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/h1-3,10H,4-8H2,(H,18,19);1H
InChIKeyMYLQJBPNBSFBED-UHFFFAOYSA-N
XLogP3.14
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde (CID 159707964) is 2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde is N#Cc1c(F)cccc1N1CCC(CC(=O)O)CC1.O=CC(F)(F)F.
What is the InChIKey of 2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is MYLQJBPNBSFBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2.C2HF3O/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/h1-3,10H,4-8H2,(H,18,19);1H.
What are the key properties of 2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde?
2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 360.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyano-3-fluorophenyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159707964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).