3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide

C16H10F4N4O2 — CID 146507956

IUPAC3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide
SMILESN#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C16H10F4N4O2/c17-10-3-2-8(16(18,19)20)5-9(10)12-7(6-21)1-4-11(25)13(12)14(26)24-15(22)23/h1-5,25H,(H4,22,23,24,26)
InChIKeyNAAGBANPGUONRL-UHFFFAOYSA-N
MW366.27 g/mol
LogP2.50
Rot. Bonds2

About 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide

3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide (PubChem CID 146507956) 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-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide.

Molecular Properties

Compound Name3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide
PubChem CID146507956
Molecular FormulaC16H10F4N4O2
Molecular Weight366.27 g/mol
Exact Mass366.07
IUPAC Name3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide
SMILESN#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C16H10F4N4O2/c17-10-3-2-8(16(18,19)20)5-9(10)12-7(6-21)1-4-11(25)13(12)14(26)24-15(22)23/h1-5,25H,(H4,22,23,24,26)
InChIKeyNAAGBANPGUONRL-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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Related Compounds

3-cyano-N-(diaminomethylidene)-2-(2,3-difluorophenyl)-6-hydroxybenzamide
CID 147907702
2-(2-chloro-3-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146508038
3-cyano-N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-6-hydroxybenzamide
CID 146508042
2-(3-chloro-2-fluorophenyl)-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
CID 146508033
3-cyano-N-(diaminomethylidene)-2-(3-fluoro-2-methoxyphenyl)-6-hydroxybenzamide
CID 146508148
3-cyano-N-(diaminomethylidene)-6-hydroxy-2-methylbenzamide
CID 146508171
N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 23212872
N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide
CID 67961392
3-cyano-N-(diaminomethylidene)-6-hydroxy-2-(propan-2-ylamino)benzamide
CID 146508024
3-cyano-N-(diaminomethylidene)-2-(3-fluorophenoxy)-6-hydroxybenzamide
CID 146507998
N-(diaminomethylidene)-2-(2-fluoro-5-methylphenyl)-6-hydroxy-3-isocyanobenzamide
CID 158652761
2-[2-fluoro-5-(trifluoromethyl)phenyl]guanidine
CID 22120088

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide?
The IUPAC name of 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide (CID 146507956) is 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide.
What is the SMILES notation for 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide?
The canonical SMILES for 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide is N#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide?
The InChIKey is NAAGBANPGUONRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N4O2/c17-10-3-2-8(16(18,19)20)5-9(10)12-7(6-21)1-4-11(25)13(12)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-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide?
3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(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-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide is sourced from PubChem (CID 146507956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).