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

C13H22F3NO2 — CID 63067436

IUPAC2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(N(C)CC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-3-4-9-5-6-10(12(18)19)11(7-9)17(2)8-13(14,15)16/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyIEOIKDVHAQNSHP-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.15
Rot. Bonds5

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

2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 63067436) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid
PubChem CID63067436
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(N(C)CC(F)(F)F)C1
InChIInChI=1S/C13H22F3NO2/c1-3-4-9-5-6-10(12(18)19)11(7-9)17(2)8-13(14,15)16/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyIEOIKDVHAQNSHP-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid (CID 63067436) is 2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)C(N(C)CC(F)(F)F)C1.
What is the InChIKey of 2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is IEOIKDVHAQNSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-3-4-9-5-6-10(12(18)19)11(7-9)17(2)8-13(14,15)16/h9-11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid?
2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63067436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).