1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid

C13H17F3N2O2 — CID 64565711

IUPAC1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1C1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)5-9-17-7-3-10(4-8-17)18-6-1-2-11(18)12(19)20/h1-2,6,10H,3-5,7-9H2,(H,19,20)
InChIKeyBPFZEQKVFMDTSG-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.78
Rot. Bonds4

About 1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid

1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid (PubChem CID 64565711) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid
PubChem CID64565711
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1C1CCN(CCC(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)5-9-17-7-3-10(4-8-17)18-6-1-2-11(18)12(19)20/h1-2,6,10H,3-5,7-9H2,(H,19,20)
InChIKeyBPFZEQKVFMDTSG-UHFFFAOYSA-N
XLogP2.78
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid (CID 64565711) is 1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1C1CCN(CCC(F)(F)F)CC1.
What is the InChIKey of 1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
The InChIKey is BPFZEQKVFMDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-13(15,16)5-9-17-7-3-10(4-8-17)18-6-1-2-11(18)12(19)20/h1-2,6,10H,3-5,7-9H2,(H,19,20).
What are the key properties of 1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid?
1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 64565711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).