(E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide

C18H16F3N3O2 — CID 51348149

IUPAC(E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(C(F)(F)F)cc1-c1ccc(O)cc1)C(=O)N=C(N)N
InChIInChI=1S/C18H16F3N3O2/c1-10(16(26)24-17(22)23)8-12-2-5-13(18(19,20)21)9-15(12)11-3-6-14(25)7-4-11/h2-9,25H,1H3,(H4,22,23,24,26)/b10-8+
InChIKeyHOPPZQFERUAWLF-CSKARUKUSA-N
MW363.34 g/mol
LogP3.28
Rot. Bonds3

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

(E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide (PubChem CID 51348149) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is (E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
PubChem CID51348149
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name(E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(C(F)(F)F)cc1-c1ccc(O)cc1)C(=O)N=C(N)N
InChIInChI=1S/C18H16F3N3O2/c1-10(16(26)24-17(22)23)8-12-2-5-13(18(19,20)21)9-15(12)11-3-6-14(25)7-4-11/h2-9,25H,1H3,(H4,22,23,24,26)/b10-8+
InChIKeyHOPPZQFERUAWLF-CSKARUKUSA-N
XLogP3.28
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.28
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-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The IUPAC name of (E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide (CID 51348149) is (E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide is C/C(=C\c1ccc(C(F)(F)F)cc1-c1ccc(O)cc1)C(=O)N=C(N)N.
What is the InChIKey of (E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
The InChIKey is HOPPZQFERUAWLF-CSKARUKUSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-10(16(26)24-17(22)23)8-12-2-5-13(18(19,20)21)9-15(12)11-3-6-14(25)7-4-11/h2-9,25H,1H3,(H4,22,23,24,26)/b10-8+.
What are the key properties of (E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide?
(E)-N-(diaminomethylidene)-3-[2-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 363.34 g/mol, XLogP of 3.28, 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-(4-hydroxyphenyl)-4-(trifluoromethyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 51348149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).