2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C12H20F3NO2 — CID 79258041

IUPAC2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC1CCC(N(CC(=O)O)CC(F)(F)F)CC1C
InChIInChI=1S/C12H20F3NO2/c1-8-3-4-10(5-9(8)2)16(6-11(17)18)7-12(13,14)15/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyIFRWXUGJSUZXBF-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.76
Rot. Bonds4

About 2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258041) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258041
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC1CCC(N(CC(=O)O)CC(F)(F)F)CC1C
InChIInChI=1S/C12H20F3NO2/c1-8-3-4-10(5-9(8)2)16(6-11(17)18)7-12(13,14)15/h8-10H,3-7H2,1-2H3,(H,17,18)
InChIKeyIFRWXUGJSUZXBF-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258041) is 2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CC1CCC(N(CC(=O)O)CC(F)(F)F)CC1C.
What is the InChIKey of 2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is IFRWXUGJSUZXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-8-3-4-10(5-9(8)2)16(6-11(17)18)7-12(13,14)15/h8-10H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 267.29 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).