N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C20H14F3IN4O3 — CID 126123482

IUPACN-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cccc(COc2ccc(/C=N\Nc3ccc(C(F)(F)F)cn3)cc2I)c1
InChIInChI=1S/C20H14F3IN4O3/c21-20(22,23)15-5-7-19(25-11-15)27-26-10-13-4-6-18(17(24)9-13)31-12-14-2-1-3-16(8-14)28(29)30/h1-11H,12H2,(H,25,27)/b26-10-
InChIKeyNOXCYAOLEDQFIE-KALUYTGESA-N
MW542.26 g/mol
LogP5.64
Rot. Bonds7

About N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126123482) has the molecular formula C20H14F3IN4O3 and a molecular weight of 542.26 g/mol. Its IUPAC name is N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126123482
Molecular FormulaC20H14F3IN4O3
Molecular Weight542.26 g/mol
Exact Mass542.01
IUPAC NameN-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cccc(COc2ccc(/C=N\Nc3ccc(C(F)(F)F)cn3)cc2I)c1
InChIInChI=1S/C20H14F3IN4O3/c21-20(22,23)15-5-7-19(25-11-15)27-26-10-13-4-6-18(17(24)9-13)31-12-14-2-1-3-16(8-14)28(29)30/h1-11H,12H2,(H,25,27)/b26-10-
InChIKeyNOXCYAOLEDQFIE-KALUYTGESA-N
XLogP5.64
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.26
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103998
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126109899
N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126112328
N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126094682
ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126114474
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126070396
N-[(Z)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107094
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126080463
5-[[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3482441
3-[[4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 3658608
N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101338
2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline
CID 126105314

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126123482) is N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is O=[N+]([O-])c1cccc(COc2ccc(/C=N\Nc3ccc(C(F)(F)F)cn3)cc2I)c1.
What is the InChIKey of N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is NOXCYAOLEDQFIE-KALUYTGESA-N. The full InChI is InChI=1S/C20H14F3IN4O3/c21-20(22,23)15-5-7-19(25-11-15)27-26-10-13-4-6-18(17(24)9-13)31-12-14-2-1-3-16(8-14)28(29)30/h1-11H,12H2,(H,25,27)/b26-10-.
What are the key properties of N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 542.26 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126123482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).