3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide

C16H10F4N4O2 — CID 146507947

IUPAC3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide
SMILESN#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C16H10F4N4O2/c17-13-8(2-1-3-9(13)16(18,19)20)11-7(6-21)4-5-10(25)12(11)14(26)24-15(22)23/h1-5,25H,(H4,22,23,24,26)
InChIKeyXAFIBDNJVJIGDB-UHFFFAOYSA-N
MW366.27 g/mol
LogP2.50
Rot. Bonds2

About 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide

3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide (PubChem CID 146507947) has the molecular formula C16H10F4N4O2 and a molecular weight of 366.27 g/mol. Its IUPAC name is 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide.

Molecular Properties

Compound Name3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide
PubChem CID146507947
Molecular FormulaC16H10F4N4O2
Molecular Weight366.27 g/mol
Exact Mass366.07
IUPAC Name3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide
SMILESN#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C16H10F4N4O2/c17-13-8(2-1-3-9(13)16(18,19)20)11-7(6-21)4-5-10(25)12(11)14(26)24-15(22)23/h1-5,25H,(H4,22,23,24,26)
InChIKeyXAFIBDNJVJIGDB-UHFFFAOYSA-N
XLogP2.50
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide?
The IUPAC name of 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide (CID 146507947) is 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide.
What is the SMILES notation for 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide?
The canonical SMILES for 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide is N#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide?
The InChIKey is XAFIBDNJVJIGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N4O2/c17-13-8(2-1-3-9(13)16(18,19)20)11-7(6-21)4-5-10(25)12(11)14(26)24-15(22)23/h1-5,25H,(H4,22,23,24,26).
What are the key properties of 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide?
3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide has a molecular weight of 366.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-3-(trifluoromethyl)phenyl]-6-hydroxybenzamide is sourced from PubChem (CID 146507947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).