N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C17H9Cl2F3N4O3 — CID 126115191

IUPACN-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cc(-c2ccc(/C=N\Nc3ccc(C(F)(F)F)cn3)o2)c(Cl)cc1Cl
InChIInChI=1S/C17H9Cl2F3N4O3/c18-12-6-13(19)14(26(27)28)5-11(12)15-3-2-10(29-15)8-24-25-16-4-1-9(7-23-16)17(20,21)22/h1-8H,(H,23,25)/b24-8-
InChIKeyYMXNXVIMZPYDMB-GYRAYZOKSA-N
MW445.18 g/mol
LogP6.02
Rot. Bonds5

About N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126115191) has the molecular formula C17H9Cl2F3N4O3 and a molecular weight of 445.18 g/mol. Its IUPAC name is N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126115191
Molecular FormulaC17H9Cl2F3N4O3
Molecular Weight445.18 g/mol
Exact Mass444.00
IUPAC NameN-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cc(-c2ccc(/C=N\Nc3ccc(C(F)(F)F)cn3)o2)c(Cl)cc1Cl
InChIInChI=1S/C17H9Cl2F3N4O3/c18-12-6-13(19)14(26(27)28)5-11(12)15-3-2-10(29-15)8-24-25-16-4-1-9(7-23-16)17(20,21)22/h1-8H,(H,23,25)/b24-8-
InChIKeyYMXNXVIMZPYDMB-GYRAYZOKSA-N
XLogP6.02
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.18
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126090826
N-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126109835
N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126113442
4-bromo-2-nitro-6-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
CID 137043402
2-chloro-5-[5-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 2880979
3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 46495621
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126100606
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
CID 3392623
[[5-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]thiourea
CID 2804039
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126218733
2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 50885633
(4S)-N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
CID 96873890

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126115191) is N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is O=[N+]([O-])c1cc(-c2ccc(/C=N\Nc3ccc(C(F)(F)F)cn3)o2)c(Cl)cc1Cl.
What is the InChIKey of N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is YMXNXVIMZPYDMB-GYRAYZOKSA-N. The full InChI is InChI=1S/C17H9Cl2F3N4O3/c18-12-6-13(19)14(26(27)28)5-11(12)15-3-2-10(29-15)8-24-25-16-4-1-9(7-23-16)17(20,21)22/h1-8H,(H,23,25)/b24-8-.
What are the key properties of N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 445.18 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126115191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).