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

C16H13F2N3O2 — CID 58214842

IUPAC(E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide
SMILESNC(N)=NC(=O)/C=C/c1ccccc1-c1cc(F)c(O)c(F)c1
InChIInChI=1S/C16H13F2N3O2/c17-12-7-10(8-13(18)15(12)23)11-4-2-1-3-9(11)5-6-14(22)21-16(19)20/h1-8,23H,(H4,19,20,21,22)/b6-5+
InChIKeyNTGFPSUWXSITDY-AATRIKPKSA-N
MW317.30 g/mol
LogP2.15
Rot. Bonds3

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

(E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide (PubChem CID 58214842) has the molecular formula C16H13F2N3O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide
PubChem CID58214842
Molecular FormulaC16H13F2N3O2
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name(E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide
SMILESNC(N)=NC(=O)/C=C/c1ccccc1-c1cc(F)c(O)c(F)c1
InChIInChI=1S/C16H13F2N3O2/c17-12-7-10(8-13(18)15(12)23)11-4-2-1-3-9(11)5-6-14(22)21-16(19)20/h1-8,23H,(H4,19,20,21,22)/b6-5+
InChIKeyNTGFPSUWXSITDY-AATRIKPKSA-N
XLogP2.15
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide (CID 58214842) is (E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide is NC(N)=NC(=O)/C=C/c1ccccc1-c1cc(F)c(O)c(F)c1.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide?
The InChIKey is NTGFPSUWXSITDY-AATRIKPKSA-N. The full InChI is InChI=1S/C16H13F2N3O2/c17-12-7-10(8-13(18)15(12)23)11-4-2-1-3-9(11)5-6-14(22)21-16(19)20/h1-8,23H,(H4,19,20,21,22)/b6-5+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide?
(E)-N-(diaminomethylidene)-3-[2-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide has a molecular weight of 317.30 g/mol, XLogP of 2.15, 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-(3,5-difluoro-4-hydroxyphenyl)phenyl]prop-2-enamide is sourced from PubChem (CID 58214842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).