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

C16H12F3NO2 — CID 22768973

IUPAC2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCc2nc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C16H12F3NO2/c17-16(18,19)10-3-1-9(2-4-10)13-7-5-11-12(15(21)22)6-8-14(11)20-13/h1-5,7,12H,6,8H2,(H,21,22)
InChIKeySQHDKHVNALGAKJ-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.88
Rot. Bonds2

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

2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid (PubChem CID 22768973) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid
PubChem CID22768973
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCc2nc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C16H12F3NO2/c17-16(18,19)10-3-1-9(2-4-10)13-7-5-11-12(15(21)22)6-8-14(11)20-13/h1-5,7,12H,6,8H2,(H,21,22)
InChIKeySQHDKHVNALGAKJ-UHFFFAOYSA-N
XLogP3.88
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid (CID 22768973) is 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid?
The canonical SMILES for 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)ccc21.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid?
The InChIKey is SQHDKHVNALGAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c17-16(18,19)10-3-1-9(2-4-10)13-7-5-11-12(15(21)22)6-8-14(11)20-13/h1-5,7,12H,6,8H2,(H,21,22).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid?
2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid has a molecular weight of 307.27 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-5-carboxylic acid is sourced from PubChem (CID 22768973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).