2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid

C13H22F3NO2 — CID 63066945

IUPAC2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C1CCCCCC1C(=O)O
InChIInChI=1S/C13H22F3NO2/c1-9(2)17(8-13(14,15)16)11-7-5-3-4-6-10(11)12(18)19/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyMUSPJBUWXLQVHL-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.29
Rot. Bonds4

About 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid

2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 63066945) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
PubChem CID63066945
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C1CCCCCC1C(=O)O
InChIInChI=1S/C13H22F3NO2/c1-9(2)17(8-13(14,15)16)11-7-5-3-4-6-10(11)12(18)19/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyMUSPJBUWXLQVHL-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid (CID 63066945) is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid is CC(C)N(CC(F)(F)F)C1CCCCCC1C(=O)O.
What is the InChIKey of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is MUSPJBUWXLQVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-9(2)17(8-13(14,15)16)11-7-5-3-4-6-10(11)12(18)19/h9-11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid?
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63066945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).