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

C16H10ClF3N4O2 — CID 146507950

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
SMILESN#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C16H10ClF3N4O2/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)
InChIKeyAOEFULBFCKMNCA-UHFFFAOYSA-N
MW382.73 g/mol
LogP3.02
Rot. Bonds2

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

2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide (PubChem CID 146507950) has the molecular formula C16H10ClF3N4O2 and a molecular weight of 382.73 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
PubChem CID146507950
Molecular FormulaC16H10ClF3N4O2
Molecular Weight382.73 g/mol
Exact Mass382.04
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide
SMILESN#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C16H10ClF3N4O2/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)
InChIKeyAOEFULBFCKMNCA-UHFFFAOYSA-N
XLogP3.02
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 53.02
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 2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide (CID 146507950) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide is N#Cc1ccc(O)c(C(=O)N=C(N)N)c1-c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide?
The InChIKey is AOEFULBFCKMNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4O2/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 2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide?
2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide has a molecular weight of 382.73 g/mol, XLogP of 3.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(trifluoromethyl)phenyl]-3-cyano-N-(diaminomethylidene)-6-hydroxybenzamide is sourced from PubChem (CID 146507950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).