2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid

C13H22F3NO2 — CID 113326579

IUPAC2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid
SMILESCN(CCCC(F)(F)F)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H22F3NO2/c1-17(9-5-8-13(14,15)16)12(10-11(18)19)6-3-2-4-7-12/h2-10H2,1H3,(H,18,19)
InChIKeyZJGHWIFDOFECJO-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.44
Rot. Bonds6

About 2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid

2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid (PubChem CID 113326579) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid
PubChem CID113326579
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid
SMILESCN(CCCC(F)(F)F)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H22F3NO2/c1-17(9-5-8-13(14,15)16)12(10-11(18)19)6-3-2-4-7-12/h2-10H2,1H3,(H,18,19)
InChIKeyZJGHWIFDOFECJO-UHFFFAOYSA-N
XLogP3.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid (CID 113326579) is 2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid is CN(CCCC(F)(F)F)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid?
The InChIKey is ZJGHWIFDOFECJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-17(9-5-8-13(14,15)16)12(10-11(18)19)6-3-2-4-7-12/h2-10H2,1H3,(H,18,19).
What are the key properties of 2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid?
2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid has a molecular weight of 281.32 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl(4,4,4-trifluorobutyl)amino]cyclohexyl]acetic acid is sourced from PubChem (CID 113326579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).