2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C12H19F3N2O4 — CID 102633362

IUPAC2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(C(=O)N(CC(=O)O)CC(F)(F)F)C1CCCCC1O
InChIInChI=1S/C12H19F3N2O4/c1-16(8-4-2-3-5-9(8)18)11(21)17(6-10(19)20)7-12(13,14)15/h8-9,18H,2-7H2,1H3,(H,19,20)
InChIKeyIEWHTDDYGYPJPH-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.29
Rot. Bonds4

About 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 102633362) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID102633362
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCN(C(=O)N(CC(=O)O)CC(F)(F)F)C1CCCCC1O
InChIInChI=1S/C12H19F3N2O4/c1-16(8-4-2-3-5-9(8)18)11(21)17(6-10(19)20)7-12(13,14)15/h8-9,18H,2-7H2,1H3,(H,19,20)
InChIKeyIEWHTDDYGYPJPH-UHFFFAOYSA-N
XLogP1.29
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 102633362) is 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CN(C(=O)N(CC(=O)O)CC(F)(F)F)C1CCCCC1O.
What is the InChIKey of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is IEWHTDDYGYPJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-16(8-4-2-3-5-9(8)18)11(21)17(6-10(19)20)7-12(13,14)15/h8-9,18H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 312.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 102633362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).