3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C11H16F3NO2 — CID 64567143

IUPAC3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NCCC(F)(F)F
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)3-4-15-9-7-2-1-6(5-7)8(9)10(16)17/h6-9,15H,1-5H2,(H,16,17)
InChIKeyVEXWWSULPWSCCJ-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.03
Rot. Bonds4

About 3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 64567143) has the molecular formula C11H16F3NO2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID64567143
Molecular FormulaC11H16F3NO2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NCCC(F)(F)F
InChIInChI=1S/C11H16F3NO2/c12-11(13,14)3-4-15-9-7-2-1-6(5-7)8(9)10(16)17/h6-9,15H,1-5H2,(H,16,17)
InChIKeyVEXWWSULPWSCCJ-UHFFFAOYSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 64567143) is 3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1NCCC(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VEXWWSULPWSCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO2/c12-11(13,14)3-4-15-9-7-2-1-6(5-7)8(9)10(16)17/h6-9,15H,1-5H2,(H,16,17).
What are the key properties of 3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 251.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 64567143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).