3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid

C13H22F3NO2 — CID 103245659

IUPAC3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid
SMILESCCCC1CCC(NCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-2-3-9-4-6-10(7-5-9)17-8-11(12(18)19)13(14,15)16/h9-11,17H,2-8H2,1H3,(H,18,19)
InChIKeyZAUYUOSUYPOWMZ-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.20
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid (PubChem CID 103245659) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid
PubChem CID103245659
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid
SMILESCCCC1CCC(NCC(C(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C13H22F3NO2/c1-2-3-9-4-6-10(7-5-9)17-8-11(12(18)19)13(14,15)16/h9-11,17H,2-8H2,1H3,(H,18,19)
InChIKeyZAUYUOSUYPOWMZ-UHFFFAOYSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid (CID 103245659) is 3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid is CCCC1CCC(NCC(C(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid?
The InChIKey is ZAUYUOSUYPOWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-2-3-9-4-6-10(7-5-9)17-8-11(12(18)19)13(14,15)16/h9-11,17H,2-8H2,1H3,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid has a molecular weight of 281.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(4-propylcyclohexyl)amino]methyl]propanoic acid is sourced from PubChem (CID 103245659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).