4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid

C12H20F3NO2 — CID 60998832

IUPAC4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
SMILESCCCC1CCC(NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H20F3NO2/c1-2-3-9-4-6-11(7-5-9,10(17)18)16-8-12(13,14)15/h9,16H,2-8H2,1H3,(H,17,18)
InChIKeyIAALDVFEBOKDSR-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.95
Rot. Bonds5

About 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid

4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid (PubChem CID 60998832) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
PubChem CID60998832
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
SMILESCCCC1CCC(NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H20F3NO2/c1-2-3-9-4-6-11(7-5-9,10(17)18)16-8-12(13,14)15/h9,16H,2-8H2,1H3,(H,17,18)
InChIKeyIAALDVFEBOKDSR-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid (CID 60998832) is 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid is CCCC1CCC(NCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
The InChIKey is IAALDVFEBOKDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-2-3-9-4-6-11(7-5-9,10(17)18)16-8-12(13,14)15/h9,16H,2-8H2,1H3,(H,17,18).
What are the key properties of 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid?
4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60998832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).