3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H20F3NO3 — CID 64835031

IUPAC3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H20F3NO3/c1-4-5-6-17(7-13(14,15)16)10(18)8-9(11(19)20)12(8,2)3/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKeyKIMRSANFFTYWPZ-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.53
Rot. Bonds6

About 3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64835031) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64835031
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCCN(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H20F3NO3/c1-4-5-6-17(7-13(14,15)16)10(18)8-9(11(19)20)12(8,2)3/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKeyKIMRSANFFTYWPZ-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64835031) is 3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCCCN(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is KIMRSANFFTYWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-4-5-6-17(7-13(14,15)16)10(18)8-9(11(19)20)12(8,2)3/h8-9H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(2,2,2-trifluoroethyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).