(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide

C18H15FIN3O — CID 108860210

IUPAC(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCc1cc(I)ccc1NC(=O)/C(C#N)=C\NCc1ccccc1F
InChIInChI=1S/C18H15FIN3O/c1-12-8-15(20)6-7-17(12)23-18(24)14(9-21)11-22-10-13-4-2-3-5-16(13)19/h2-8,11,22H,10H2,1H3,(H,23,24)/b14-11-
InChIKeyHLOWMCDLTUIFRV-KAMYIIQDSA-N
MW435.24 g/mol
LogP3.87
Rot. Bonds5

About (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide (PubChem CID 108860210) has the molecular formula C18H15FIN3O and a molecular weight of 435.24 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
PubChem CID108860210
Molecular FormulaC18H15FIN3O
Molecular Weight435.24 g/mol
Exact Mass435.02
IUPAC Name(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
SMILESCc1cc(I)ccc1NC(=O)/C(C#N)=C\NCc1ccccc1F
InChIInChI=1S/C18H15FIN3O/c1-12-8-15(20)6-7-17(12)23-18(24)14(9-21)11-22-10-13-4-2-3-5-16(13)19/h2-8,11,22H,10H2,1H3,(H,23,24)/b14-11-
InChIKeyHLOWMCDLTUIFRV-KAMYIIQDSA-N
XLogP3.87
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(4-iodo-2-methylphenyl)-3-[2-(2-methylphenyl)ethylamino]prop-2-enamide
CID 108860282
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855365
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860305
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824889
methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108860269
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108850526
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820788
(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108826607
3-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]benzoic acid
CID 108816314

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide (CID 108860210) is (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide is Cc1cc(I)ccc1NC(=O)/C(C#N)=C\NCc1ccccc1F.
What is the InChIKey of (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide?
The InChIKey is HLOWMCDLTUIFRV-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H15FIN3O/c1-12-8-15(20)6-7-17(12)23-18(24)14(9-21)11-22-10-13-4-2-3-5-16(13)19/h2-8,11,22H,10H2,1H3,(H,23,24)/b14-11-.
What are the key properties of (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide has a molecular weight of 435.24 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(2-fluorophenyl)methylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108860210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).