2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid

C17H13F4NO2 — CID 118024283

IUPAC2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid
SMILESO=C(O)CC1CCc2cncc(-c3ccc(C(F)(F)F)c(F)c3)c21
InChIInChI=1S/C17H13F4NO2/c18-14-5-9(3-4-13(14)17(19,20)21)12-8-22-7-11-2-1-10(16(11)12)6-15(23)24/h3-5,7-8,10H,1-2,6H2,(H,23,24)
InChIKeyHDTDJVFCRVWIQE-UHFFFAOYSA-N
MW339.29 g/mol
LogP4.41
Rot. Bonds3

About 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid

2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid (PubChem CID 118024283) has the molecular formula C17H13F4NO2 and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid
PubChem CID118024283
Molecular FormulaC17H13F4NO2
Molecular Weight339.29 g/mol
Exact Mass339.09
IUPAC Name2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid
SMILESO=C(O)CC1CCc2cncc(-c3ccc(C(F)(F)F)c(F)c3)c21
InChIInChI=1S/C17H13F4NO2/c18-14-5-9(3-4-13(14)17(19,20)21)12-8-22-7-11-2-1-10(16(11)12)6-15(23)24/h3-5,7-8,10H,1-2,6H2,(H,23,24)
InChIKeyHDTDJVFCRVWIQE-UHFFFAOYSA-N
XLogP4.41
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882191
2-[4-(5-((E)-1-Propenyl)-3-pyridyl)phenyl]propanoic acid
CID 15434168
7-(2-Fluoro-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 13417276
2-Cyclopent-1-enyl-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417323
7-(3-Pyridin-3-yl-bicyclo[2.2.1]hept-2-yl)-heptanoic acid
CID 44295570
7-[(2S,3R)-3-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 44295905
7-[(2R)-3-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 44296070
7-(3-Fluoro-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 44330902
7-(4-Isopropyl-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 44330919
7-(4-Fluoro-phenyl)-7-pyridin-3-yl-hept-6-enoic acid
CID 44330958
2-[4-(5-Vinyl-pyridin-3-yl)-phenyl]-propionic acid
CID 44336366
3-[4-[2-(2-Fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]propanoic acid
CID 54757518

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid (CID 118024283) is 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid is O=C(O)CC1CCc2cncc(-c3ccc(C(F)(F)F)c(F)c3)c21.
What is the InChIKey of 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid?
The InChIKey is HDTDJVFCRVWIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NO2/c18-14-5-9(3-4-13(14)17(19,20)21)12-8-22-7-11-2-1-10(16(11)12)6-15(23)24/h3-5,7-8,10H,1-2,6H2,(H,23,24).
What are the key properties of 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid?
2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid has a molecular weight of 339.29 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridin-5-yl]acetic acid is sourced from PubChem (CID 118024283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).