3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid

C13H22F3NO2 — CID 65057312

IUPAC3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-9(2)17(7-6-12(18)19)11-5-3-4-10(8-11)13(14,15)16/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyWBCGLTYDHIFZJH-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.29
Rot. Bonds5

About 3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid

3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid (PubChem CID 65057312) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid
PubChem CID65057312
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-9(2)17(7-6-12(18)19)11-5-3-4-10(8-11)13(14,15)16/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyWBCGLTYDHIFZJH-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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 3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid (CID 65057312) is 3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid is CC(C)N(CCC(=O)O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid?
The InChIKey is WBCGLTYDHIFZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-9(2)17(7-6-12(18)19)11-5-3-4-10(8-11)13(14,15)16/h9-11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid?
3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid has a molecular weight of 281.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[3-(trifluoromethyl)cyclohexyl]amino]propanoic acid is sourced from PubChem (CID 65057312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).