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

C12H18F3NO3 — CID 64835032

IUPAC2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H18F3NO3/c1-4-5-16(6-12(13,14)15)9(17)7-8(10(18)19)11(7,2)3/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyMLLDNOUXANRMCC-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.14
Rot. Bonds5

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

2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 64835032) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID64835032
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H18F3NO3/c1-4-5-16(6-12(13,14)15)9(17)7-8(10(18)19)11(7,2)3/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyMLLDNOUXANRMCC-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.14
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-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 64835032) is 2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid is CCCN(CC(F)(F)F)C(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is MLLDNOUXANRMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-4-5-16(6-12(13,14)15)9(17)7-8(10(18)19)11(7,2)3/h7-8H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.14, 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-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 64835032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).