3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

C12H18F3NO2 — CID 115514667

IUPAC3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NCCCC(F)(F)F
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)4-1-5-16-10-8-3-2-7(6-8)9(10)11(17)18/h7-10,16H,1-6H2,(H,17,18)
InChIKeyMIIMFTJEGYGFAS-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.42
Rot. Bonds5

About 3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid

3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 115514667) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID115514667
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1NCCCC(F)(F)F
InChIInChI=1S/C12H18F3NO2/c13-12(14,15)4-1-5-16-10-8-3-2-7(6-8)9(10)11(17)18/h7-10,16H,1-6H2,(H,17,18)
InChIKeyMIIMFTJEGYGFAS-UHFFFAOYSA-N
XLogP2.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 115514667) is 3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1NCCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MIIMFTJEGYGFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2/c13-12(14,15)4-1-5-16-10-8-3-2-7(6-8)9(10)11(17)18/h7-10,16H,1-6H2,(H,17,18).
What are the key properties of 3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid?
3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylamino)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 115514667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).