2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid

C13H20F3NO3 — CID 64835796

IUPAC2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H20F3NO3/c1-7(2)5-17(6-13(14,15)16)10(18)8-9(11(19)20)12(8,3)4/h7-9H,5-6H2,1-4H3,(H,19,20)
InChIKeyVVHWCFNMYQFRAJ-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.39
Rot. Bonds5

About 2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 64835796) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID64835796
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CN(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C13H20F3NO3/c1-7(2)5-17(6-13(14,15)16)10(18)8-9(11(19)20)12(8,3)4/h7-9H,5-6H2,1-4H3,(H,19,20)
InChIKeyVVHWCFNMYQFRAJ-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 64835796) is 2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid is CC(C)CN(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is VVHWCFNMYQFRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-7(2)5-17(6-13(14,15)16)10(18)8-9(11(19)20)12(8,3)4/h7-9H,5-6H2,1-4H3,(H,19,20).
What are the key properties of 2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).