(4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate

C21H15F3N2O3 — CID 162359503

IUPAC(4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate
SMILES[H]/N=C(\Oc1ccc(F)cc1)c1cc(C=O)ccc1Nc1cccc(OC(F)F)c1
InChIInChI=1S/C21H15F3N2O3/c22-14-5-7-16(8-6-14)28-20(25)18-10-13(12-27)4-9-19(18)26-15-2-1-3-17(11-15)29-21(23)24/h1-12,21,25-26H/b25-20-
InChIKeyZRUMRPCQGPPRGK-QQTULTPQSA-N
MW400.36 g/mol
LogP5.39
Rot. Bonds7

About (4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate

(4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate (PubChem CID 162359503) has the molecular formula C21H15F3N2O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is (4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate
PubChem CID162359503
Molecular FormulaC21H15F3N2O3
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Name(4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate
SMILES[H]/N=C(\Oc1ccc(F)cc1)c1cc(C=O)ccc1Nc1cccc(OC(F)F)c1
InChIInChI=1S/C21H15F3N2O3/c22-14-5-7-16(8-6-14)28-20(25)18-10-13(12-27)4-9-19(18)26-15-2-1-3-17(11-15)29-21(23)24/h1-12,21,25-26H/b25-20-
InChIKeyZRUMRPCQGPPRGK-QQTULTPQSA-N
XLogP5.39
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde
CID 162359645
3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid
CID 162359613
6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde
CID 162359541
(3-formylphenyl) 2-(4-fluorophenyl)acetate
CID 39199738
6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine
CID 162359506
3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
CID 166858508
6-(difluoromethoxy)naphthalene-2-carbaldehyde
CID 118848493
4-(difluoromethoxy)benzaldehyde
CID 2736986
bis(3-formylphenyl) oxalate
CID 10968521
diethyl 2-[[3-(difluoromethoxy)anilino]methylidene]propanedioate;molecular hydrogen
CID 161434881
N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-4-fluoroaniline
CID 9076263
(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 2654528

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate?
The IUPAC name of (4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate (CID 162359503) is (4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate.
What is the SMILES notation for (4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate?
The canonical SMILES for (4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate is [H]/N=C(\Oc1ccc(F)cc1)c1cc(C=O)ccc1Nc1cccc(OC(F)F)c1.
What is the InChIKey of (4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate?
The InChIKey is ZRUMRPCQGPPRGK-QQTULTPQSA-N. The full InChI is InChI=1S/C21H15F3N2O3/c22-14-5-7-16(8-6-14)28-20(25)18-10-13(12-27)4-9-19(18)26-15-2-1-3-17(11-15)29-21(23)24/h1-12,21,25-26H/b25-20-.
What are the key properties of (4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate?
(4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate has a molecular weight of 400.36 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate is sourced from PubChem (CID 162359503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).