4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

C13H20F3NO3 — CID 106498646

IUPAC4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CN(CC(F)(F)F)C2CC2)CC1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)8-17(10-1-2-10)7-12(20)5-3-9(4-6-12)11(18)19/h9-10,20H,1-8H2,(H,18,19)
InChIKeyZTVNFOSPLFFGOP-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.02
Rot. Bonds5

About 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106498646) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106498646
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CN(CC(F)(F)F)C2CC2)CC1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)8-17(10-1-2-10)7-12(20)5-3-9(4-6-12)11(18)19/h9-10,20H,1-8H2,(H,18,19)
InChIKeyZTVNFOSPLFFGOP-UHFFFAOYSA-N
XLogP2.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106498646) is 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CN(CC(F)(F)F)C2CC2)CC1.
What is the InChIKey of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is ZTVNFOSPLFFGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c14-13(15,16)8-17(10-1-2-10)7-12(20)5-3-9(4-6-12)11(18)19/h9-10,20H,1-8H2,(H,18,19).
What are the key properties of 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).