N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C16H13F3IN3O — CID 126112328

IUPACN-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESC=CCOc1ccc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1I
InChIInChI=1S/C16H13F3IN3O/c1-2-7-24-14-5-3-11(8-13(14)20)9-22-23-15-6-4-12(10-21-15)16(17,18)19/h2-6,8-10H,1,7H2,(H,21,23)/b22-9-
InChIKeyLRARIGQOFKOCBK-AFPJDJCSSA-N
MW447.20 g/mol
LogP4.72
Rot. Bonds6

About N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 126112328) has the molecular formula C16H13F3IN3O and a molecular weight of 447.20 g/mol. Its IUPAC name is N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID126112328
Molecular FormulaC16H13F3IN3O
Molecular Weight447.20 g/mol
Exact Mass447.01
IUPAC NameN-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESC=CCOc1ccc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1I
InChIInChI=1S/C16H13F3IN3O/c1-2-7-24-14-5-3-11(8-13(14)20)9-22-23-15-6-4-12(10-21-15)16(17,18)19/h2-6,8-10H,1,7H2,(H,21,23)/b22-9-
InChIKeyLRARIGQOFKOCBK-AFPJDJCSSA-N
XLogP4.72
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.20
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126114474
N-[(Z)-[3-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126123482
N-[(Z)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107390
N-[(Z)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126107094
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126070396
N-(benzylideneamino)-5-(trifluoromethyl)pyridin-2-amine
CID 3937895
5-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 18229276
N-(pyridin-4-ylmethylideneamino)-5-(trifluoromethyl)pyridin-2-amine
CID 73428568
N-[(Z)-(3-chlorophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 6162877
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126080463
N-[(Z)-[4-[(3-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126094682
2-[[2,6-diiodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126115234

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 126112328) is N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is C=CCOc1ccc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1I.
What is the InChIKey of N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is LRARIGQOFKOCBK-AFPJDJCSSA-N. The full InChI is InChI=1S/C16H13F3IN3O/c1-2-7-24-14-5-3-11(8-13(14)20)9-22-23-15-6-4-12(10-21-15)16(17,18)19/h2-6,8-10H,1,7H2,(H,21,23)/b22-9-.
What are the key properties of N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 447.20 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 126112328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).