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

C12H20F3NO2 — CID 79258042

IUPAC2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC1CCCC(N(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2/c1-2-9-4-3-5-10(6-9)16(7-11(17)18)8-12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyDGLWJXIXPCLRKR-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.90
Rot. Bonds5

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

2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258042) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258042
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC1CCCC(N(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO2/c1-2-9-4-3-5-10(6-9)16(7-11(17)18)8-12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18)
InChIKeyDGLWJXIXPCLRKR-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258042) is 2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCC1CCCC(N(CC(=O)O)CC(F)(F)F)C1.
What is the InChIKey of 2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is DGLWJXIXPCLRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-2-9-4-3-5-10(6-9)16(7-11(17)18)8-12(13,14)15/h9-10H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 267.29 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).