2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid

C12H20F3NO3 — CID 115353019

IUPAC2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid
SMILESCCC(NC1CCCC(OCC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-2-10(11(17)18)16-8-4-3-5-9(6-8)19-7-12(13,14)15/h8-10,16H,2-7H2,1H3,(H,17,18)
InChIKeySYGBDRLIPJKMGD-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.33
Rot. Bonds6

About 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid

2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid (PubChem CID 115353019) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid
PubChem CID115353019
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid
SMILESCCC(NC1CCCC(OCC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H20F3NO3/c1-2-10(11(17)18)16-8-4-3-5-9(6-8)19-7-12(13,14)15/h8-10,16H,2-7H2,1H3,(H,17,18)
InChIKeySYGBDRLIPJKMGD-UHFFFAOYSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid?
The IUPAC name of 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid (CID 115353019) is 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid.
What is the SMILES notation for 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid?
The canonical SMILES for 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid is CCC(NC1CCCC(OCC(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid?
The InChIKey is SYGBDRLIPJKMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-10(11(17)18)16-8-4-3-5-9(6-8)19-7-12(13,14)15/h8-10,16H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid?
2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]butanoic acid is sourced from PubChem (CID 115353019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).