2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide

C16H10Cl3F3N2O2 — CID 3094824

IUPAC2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide
SMILESFC(F)(F)C(=NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)Nc1ccccc1
InChIInChI=1S/C16H10Cl3F3N2O2/c17-15(18,19)16(25-11-8-4-5-9-12(11)26-16)24-13(14(20,21)22)23-10-6-2-1-3-7-10/h1-9H,(H,23,24)
InChIKeyRGAIDNFDXHXWBL-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.55
Rot. Bonds2

About 2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide

2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide (PubChem CID 3094824) has the molecular formula C16H10Cl3F3N2O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide
PubChem CID3094824
Molecular FormulaC16H10Cl3F3N2O2
Molecular Weight425.62 g/mol
Exact Mass423.98
IUPAC Name2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide
SMILESFC(F)(F)C(=NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)Nc1ccccc1
InChIInChI=1S/C16H10Cl3F3N2O2/c17-15(18,19)16(25-11-8-4-5-9-12(11)26-16)24-13(14(20,21)22)23-10-6-2-1-3-7-10/h1-9H,(H,23,24)
InChIKeyRGAIDNFDXHXWBL-UHFFFAOYSA-N
XLogP5.55
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide
CID 2136050
1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756384
1-[5,6-dichloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-3-phenylurea
CID 56687939
2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide
CID 6342895
[2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium
CID 6920205
2,2-dichloro-N,N'-diphenylpropanediamide
CID 14712481
1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 1179235
1-[dichloro-(phenylcarbamoylamino)methyl]-3-phenylurea
CID 3516475
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]benzenesulfonamide
CID 888461
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(1Z)-2,2,2-trifluoro-N-phenylethanehydrazonoyl bromide
CID 12914828
2-(1-adamantyl)-1,3-diphenylguanidine
CID 58030681

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide?
The IUPAC name of 2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide (CID 3094824) is 2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide.
What is the SMILES notation for 2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide?
The canonical SMILES for 2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide is FC(F)(F)C(=NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)Nc1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide?
The InChIKey is RGAIDNFDXHXWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3F3N2O2/c17-15(18,19)16(25-11-8-4-5-9-12(11)26-16)24-13(14(20,21)22)23-10-6-2-1-3-7-10/h1-9H,(H,23,24).
What are the key properties of 2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide?
2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide has a molecular weight of 425.62 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide is sourced from PubChem (CID 3094824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).