3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid

C16H11ClF3NO2 — CID 22769002

IUPAC3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCc2nc(-c3ccc(C(F)(F)F)cc3)c(Cl)cc21
InChIInChI=1S/C16H11ClF3NO2/c17-12-7-11-10(15(22)23)5-6-13(11)21-14(12)8-1-3-9(4-2-8)16(18,19)20/h1-4,7,10H,5-6H2,(H,22,23)
InChIKeyQAJHZVYUDCFMSM-UHFFFAOYSA-N
MW341.72 g/mol
LogP4.54
Rot. Bonds2

About 3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid

3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid (PubChem CID 22769002) has the molecular formula C16H11ClF3NO2 and a molecular weight of 341.72 g/mol. Its IUPAC name is 3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid
PubChem CID22769002
Molecular FormulaC16H11ClF3NO2
Molecular Weight341.72 g/mol
Exact Mass341.04
IUPAC Name3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCc2nc(-c3ccc(C(F)(F)F)cc3)c(Cl)cc21
InChIInChI=1S/C16H11ClF3NO2/c17-12-7-11-10(15(22)23)5-6-13(11)21-14(12)8-1-3-9(4-2-8)16(18,19)20/h1-4,7,10H,5-6H2,(H,22,23)
InChIKeyQAJHZVYUDCFMSM-UHFFFAOYSA-N
XLogP4.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid?
The IUPAC name of 3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid (CID 22769002) is 3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid is O=C(O)C1CCc2nc(-c3ccc(C(F)(F)F)cc3)c(Cl)cc21.
What is the InChIKey of 3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid?
The InChIKey is QAJHZVYUDCFMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2/c17-12-7-11-10(15(22)23)5-6-13(11)21-14(12)8-1-3-9(4-2-8)16(18,19)20/h1-4,7,10H,5-6H2,(H,22,23).
What are the key properties of 3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid?
3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid has a molecular weight of 341.72 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22769002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).