2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C13H11F4NO4 — CID 119185192

IUPAC2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccc(F)cc1OCC(F)(F)F
InChIInChI=1S/C13H11F4NO4/c14-6-1-2-9(10(3-6)22-5-13(15,16)17)18-11(19)7-4-8(7)12(20)21/h1-3,7-8H,4-5H2,(H,18,19)(H,20,21)
InChIKeyPFKGVQZHRARKIK-UHFFFAOYSA-N
MW321.23 g/mol
LogP2.43
Rot. Bonds5

About 2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 119185192) has the molecular formula C13H11F4NO4 and a molecular weight of 321.23 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID119185192
Molecular FormulaC13H11F4NO4
Molecular Weight321.23 g/mol
Exact Mass321.06
IUPAC Name2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccc(F)cc1OCC(F)(F)F
InChIInChI=1S/C13H11F4NO4/c14-6-1-2-9(10(3-6)22-5-13(15,16)17)18-11(19)7-4-8(7)12(20)21/h1-3,7-8H,4-5H2,(H,18,19)(H,20,21)
InChIKeyPFKGVQZHRARKIK-UHFFFAOYSA-N
XLogP2.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 119185192) is 2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)Nc1ccc(F)cc1OCC(F)(F)F.
What is the InChIKey of 2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is PFKGVQZHRARKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4NO4/c14-6-1-2-9(10(3-6)22-5-13(15,16)17)18-11(19)7-4-8(7)12(20)21/h1-3,7-8H,4-5H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 321.23 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119185192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).