N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C14H11ClF3N3O3 — CID 39820655

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H11ClF3N3O3/c15-8-5-10-11(24-4-3-23-10)6-9(8)19-13(22)7-21-2-1-12(20-21)14(16,17)18/h1-2,5-6H,3-4,7H2,(H,19,22)
InChIKeyNQOVBUQUMCWOKU-UHFFFAOYSA-N
MW361.71 g/mol
LogP2.97
Rot. Bonds3

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 39820655) has the molecular formula C14H11ClF3N3O3 and a molecular weight of 361.71 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID39820655
Molecular FormulaC14H11ClF3N3O3
Molecular Weight361.71 g/mol
Exact Mass361.04
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESO=C(Cn1ccc(C(F)(F)F)n1)Nc1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H11ClF3N3O3/c15-8-5-10-11(24-4-3-23-10)6-9(8)19-13(22)7-21-2-1-12(20-21)14(16,17)18/h1-2,5-6H,3-4,7H2,(H,19,22)
InChIKeyNQOVBUQUMCWOKU-UHFFFAOYSA-N
XLogP2.97
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 39820655) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is O=C(Cn1ccc(C(F)(F)F)n1)Nc1cc2c(cc1Cl)OCCO2.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is NQOVBUQUMCWOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O3/c15-8-5-10-11(24-4-3-23-10)6-9(8)19-13(22)7-21-2-1-12(20-21)14(16,17)18/h1-2,5-6H,3-4,7H2,(H,19,22).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 361.71 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 39820655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).