[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate

C13H11ClF3NO3 — CID 2465633

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate
SMILESO=C(COC(=O)C1CC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H11ClF3NO3/c14-9-4-3-8(13(15,16)17)5-10(9)18-11(19)6-21-12(20)7-1-2-7/h3-5,7H,1-2,6H2,(H,18,19)
InChIKeyRGUDPWPVRYCKBL-UHFFFAOYSA-N
MW321.68 g/mol
LogP3.25
Rot. Bonds4

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 2465633) has the molecular formula C13H11ClF3NO3 and a molecular weight of 321.68 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate
PubChem CID2465633
Molecular FormulaC13H11ClF3NO3
Molecular Weight321.68 g/mol
Exact Mass321.04
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate
SMILESO=C(COC(=O)C1CC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H11ClF3NO3/c14-9-4-3-8(13(15,16)17)5-10(9)18-11(19)6-21-12(20)7-1-2-7/h3-5,7H,1-2,6H2,(H,18,19)
InChIKeyRGUDPWPVRYCKBL-UHFFFAOYSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.68
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate (CID 2465633) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate is O=C(COC(=O)C1CC1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is RGUDPWPVRYCKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NO3/c14-9-4-3-8(13(15,16)17)5-10(9)18-11(19)6-21-12(20)7-1-2-7/h3-5,7H,1-2,6H2,(H,18,19).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 321.68 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 2465633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).