(3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H15F3N2O3 — CID 2344887

IUPAC(3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESC=C(NNC(=O)[C@H]1COc2ccccc2O1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O3/c1-11(12-5-4-6-13(9-12)18(19,20)21)22-23-17(24)16-10-25-14-7-2-3-8-15(14)26-16/h2-9,16,22H,1,10H2,(H,23,24)/t16-/m1/s1
InChIKeyJPTTUGLLBULGKN-MRXNPFEDSA-N
MW364.32 g/mol
LogP3.14
Rot. Bonds4

About (3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 2344887) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is (3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID2344887
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name(3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESC=C(NNC(=O)[C@H]1COc2ccccc2O1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O3/c1-11(12-5-4-6-13(9-12)18(19,20)21)22-23-17(24)16-10-25-14-7-2-3-8-15(14)26-16/h2-9,16,22H,1,10H2,(H,23,24)/t16-/m1/s1
InChIKeyJPTTUGLLBULGKN-MRXNPFEDSA-N
XLogP3.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N'-[1-(4-cyanophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2593408
(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41173464
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 90550610
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
[[amino(2,3-dihydro-1,4-benzodioxin-3-yl)methylidene]amino] 3-(trifluoromethyl)benzoate
CID 2821532
(3S)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2210025
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97105696
N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332469
(3R)-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376566
(3R)-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6898455

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 2344887) is (3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is C=C(NNC(=O)[C@H]1COc2ccccc2O1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is JPTTUGLLBULGKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-11(12-5-4-6-13(9-12)18(19,20)21)22-23-17(24)16-10-25-14-7-2-3-8-15(14)26-16/h2-9,16,22H,1,10H2,(H,23,24)/t16-/m1/s1.
What are the key properties of (3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 364.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 2344887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).