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

C15H26F3NO2 — CID 63067117

IUPAC2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(N(CC(F)(F)F)C(C)C)C1
InChIInChI=1S/C15H26F3NO2/c1-4-5-11-6-7-12(14(20)21)13(8-11)19(10(2)3)9-15(16,17)18/h10-13H,4-9H2,1-3H3,(H,20,21)
InChIKeyXLKQOJKQQPSTKQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.93
Rot. Bonds6

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

2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 63067117) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid
PubChem CID63067117
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(C(=O)O)C(N(CC(F)(F)F)C(C)C)C1
InChIInChI=1S/C15H26F3NO2/c1-4-5-11-6-7-12(14(20)21)13(8-11)19(10(2)3)9-15(16,17)18/h10-13H,4-9H2,1-3H3,(H,20,21)
InChIKeyXLKQOJKQQPSTKQ-UHFFFAOYSA-N
XLogP3.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid (CID 63067117) is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(C(=O)O)C(N(CC(F)(F)F)C(C)C)C1.
What is the InChIKey of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is XLKQOJKQQPSTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2/c1-4-5-11-6-7-12(14(20)21)13(8-11)19(10(2)3)9-15(16,17)18/h10-13H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid?
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63067117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).