N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline

C16H11ClF5N3O3 — CID 141120935

IUPACN-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)c(F)c1NC/C=C\COc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H11ClF5N3O3/c17-10-7-9(16(20,21)22)8-24-15(10)28-6-2-1-5-23-14-12(25(26)27)4-3-11(18)13(14)19/h1-4,7-8,23H,5-6H2/b2-1-
InChIKeyPOKQVXJRJYZKKX-UPHRSURJSA-N
MW423.73 g/mol
LogP4.99
Rot. Bonds7

About N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline

N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline (PubChem CID 141120935) has the molecular formula C16H11ClF5N3O3 and a molecular weight of 423.73 g/mol. Its IUPAC name is N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline
PubChem CID141120935
Molecular FormulaC16H11ClF5N3O3
Molecular Weight423.73 g/mol
Exact Mass423.04
IUPAC NameN-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline
SMILESO=[N+]([O-])c1ccc(F)c(F)c1NC/C=C\COc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H11ClF5N3O3/c17-10-7-9(16(20,21)22)8-24-15(10)28-6-2-1-5-23-14-12(25(26)27)4-3-11(18)13(14)19/h1-4,7-8,23H,5-6H2/b2-1-
InChIKeyPOKQVXJRJYZKKX-UPHRSURJSA-N
XLogP4.99
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.73
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline?
The IUPAC name of N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline (CID 141120935) is N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline.
What is the SMILES notation for N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline?
The canonical SMILES for N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline is O=[N+]([O-])c1ccc(F)c(F)c1NC/C=C\COc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline?
The InChIKey is POKQVXJRJYZKKX-UPHRSURJSA-N. The full InChI is InChI=1S/C16H11ClF5N3O3/c17-10-7-9(16(20,21)22)8-24-15(10)28-6-2-1-5-23-14-12(25(26)27)4-3-11(18)13(14)19/h1-4,7-8,23H,5-6H2/b2-1-.
What are the key properties of N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline?
N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline has a molecular weight of 423.73 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-2,3-difluoro-6-nitroaniline is sourced from PubChem (CID 141120935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).