N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide

C13H13F3N2O4 — CID 746382

IUPACN-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCOCC1
InChIInChI=1S/C13H13F3N2O4/c14-12(15,16)13(17-11(19)18-5-7-20-8-6-18)21-9-3-1-2-4-10(9)22-13/h1-4H,5-8H2,(H,17,19)
InChIKeyAESUYAVBIDAGQX-UHFFFAOYSA-N
MW318.25 g/mol
LogP1.72
Rot. Bonds1

About N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide

N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide (PubChem CID 746382) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
PubChem CID746382
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC NameN-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
SMILESO=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCOCC1
InChIInChI=1S/C13H13F3N2O4/c14-12(15,16)13(17-11(19)18-5-7-20-8-6-18)21-9-3-1-2-4-10(9)22-13/h1-4H,5-8H2,(H,17,19)
InChIKeyAESUYAVBIDAGQX-UHFFFAOYSA-N
XLogP1.72
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-Chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 3000005
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]pyrrolidine-1-carboxamide
CID 713254
N-isobutyl-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756398
N-[2-(dimethylamino)ethyl]-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756402
N-(2-morpholin-4-ylethyl)-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 1179237
3-Butyl-1-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-YL]urea
CID 2160640
N-(tetrahydrofuran-2-ylmethyl)-N'-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 3238429
N-[5-chloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-N'-(2-methoxyethyl)urea
CID 3242697
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 1279745
3-methyl-N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]piperidine-1-carboxamide
CID 4617710
Urea, 1-isopropyl-3-(2-trifluoromethylbenzo[1,3]dioxol-2-yl)-
CID 756395
1-Cyclohexyl-1-methyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 713257

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide (CID 746382) is N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide is O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCOCC1.
What is the InChIKey of N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
The InChIKey is AESUYAVBIDAGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4/c14-12(15,16)13(17-11(19)18-5-7-20-8-6-18)21-9-3-1-2-4-10(9)22-13/h1-4H,5-8H2,(H,17,19).
What are the key properties of N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide?
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide has a molecular weight of 318.25 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 746382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).