(E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide

C17H15F2N3O2 — CID 58214867

IUPAC(E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccccc1-c1cc(F)c(O)cc1F)C(=O)N=C(N)N
InChIInChI=1S/C17H15F2N3O2/c1-9(16(24)22-17(20)21)6-10-4-2-3-5-11(10)12-7-14(19)15(23)8-13(12)18/h2-8,23H,1H3,(H4,20,21,22,24)/b9-6+
InChIKeyJRCOAJKKLRJXKP-RMKNXTFCSA-N
MW331.32 g/mol
LogP2.54
Rot. Bonds3

About (E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide

(E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide (PubChem CID 58214867) has the molecular formula C17H15F2N3O2 and a molecular weight of 331.32 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
PubChem CID58214867
Molecular FormulaC17H15F2N3O2
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name(E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccccc1-c1cc(F)c(O)cc1F)C(=O)N=C(N)N
InChIInChI=1S/C17H15F2N3O2/c1-9(16(24)22-17(20)21)6-10-4-2-3-5-11(10)12-7-14(19)15(23)8-13(12)18/h2-8,23H,1H3,(H4,20,21,22,24)/b9-6+
InChIKeyJRCOAJKKLRJXKP-RMKNXTFCSA-N
XLogP2.54
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2,4-bis(4-fluoro-3-hydroxyphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
CID 51347861
(E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 51348149
(E)-N-(diaminomethylidene)-3-[2-(4-fluoro-3-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide
CID 58214801
(E)-N-(diaminomethylidene)-3-[2-(2-fluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214826
(E)-N-(diaminomethylidene)-3-[2-(3-fluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214835
(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214841
(E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide
CID 58214842
(E)-N-(diaminomethylidene)-3-[4-fluoro-2-(3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214846
(E)-N-(diaminomethylidene)-3-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214854
(E)-N-(diaminomethylidene)-3-[2-(3-fluoro-4-hydroxyphenyl)-4-methylphenyl]-2-methylprop-2-enamide
CID 58214855
(E)-N-(diaminomethylidene)-3-[4-(4-fluoro-3-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214857
(E)-N-(diaminomethylidene)-3-[2-fluoro-6-(4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide
CID 58214859

Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide (CID 58214867) is (E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide is C/C(=C\c1ccccc1-c1cc(F)c(O)cc1F)C(=O)N=C(N)N.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
The InChIKey is JRCOAJKKLRJXKP-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H15F2N3O2/c1-9(16(24)22-17(20)21)6-10-4-2-3-5-11(10)12-7-14(19)15(23)8-13(12)18/h2-8,23H,1H3,(H4,20,21,22,24)/b9-6+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 331.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(diaminomethylidene)-3-[2-(2,5-difluoro-4-hydroxyphenyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 58214867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).