2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C15H24F3NO2 — CID 116536243

IUPAC2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCC(CCCC(F)(F)F)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C15H24F3NO2/c1-10(3-2-6-15(16,17)18)19-12-4-5-13(19)8-11(7-12)9-14(20)21/h10-13H,2-9H2,1H3,(H,20,21)
InChIKeyHKSURCNNLWOKRR-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.83
Rot. Bonds6

About 2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 116536243) has the molecular formula C15H24F3NO2 and a molecular weight of 307.36 g/mol. Its IUPAC name is 2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID116536243
Molecular FormulaC15H24F3NO2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Name2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCC(CCCC(F)(F)F)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C15H24F3NO2/c1-10(3-2-6-15(16,17)18)19-12-4-5-13(19)8-11(7-12)9-14(20)21/h10-13H,2-9H2,1H3,(H,20,21)
InChIKeyHKSURCNNLWOKRR-UHFFFAOYSA-N
XLogP3.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 116536243) is 2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is CC(CCCC(F)(F)F)N1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is HKSURCNNLWOKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO2/c1-10(3-2-6-15(16,17)18)19-12-4-5-13(19)8-11(7-12)9-14(20)21/h10-13H,2-9H2,1H3,(H,20,21).
What are the key properties of 2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 307.36 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(6,6,6-trifluorohexan-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 116536243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).