4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide

C17H11ClF2N4O — CID 67961380

IUPAC4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nccc(-c3c(F)cc(Cl)cc3F)c2c1
InChIInChI=1S/C17H11ClF2N4O/c18-9-6-12(19)15(13(20)7-9)10-3-4-23-14-2-1-8(5-11(10)14)16(25)24-17(21)22/h1-7H,(H4,21,22,24,25)
InChIKeyJYBSUCLTNFBILO-UHFFFAOYSA-N
MW360.75 g/mol
LogP3.25
Rot. Bonds2

About 4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide

4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide (PubChem CID 67961380) has the molecular formula C17H11ClF2N4O and a molecular weight of 360.75 g/mol. Its IUPAC name is 4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide.

Molecular Properties

Compound Name4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
PubChem CID67961380
Molecular FormulaC17H11ClF2N4O
Molecular Weight360.75 g/mol
Exact Mass360.06
IUPAC Name4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nccc(-c3c(F)cc(Cl)cc3F)c2c1
InChIInChI=1S/C17H11ClF2N4O/c18-9-6-12(19)15(13(20)7-9)10-3-4-23-14-2-1-8(5-11(10)14)16(25)24-17(21)22/h1-7H,(H4,21,22,24,25)
InChIKeyJYBSUCLTNFBILO-UHFFFAOYSA-N
XLogP3.25
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961379
N-(diaminomethylidene)-4-(2,6-dichlorophenyl)quinoline-6-carboxamide
CID 67961386
4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961427
N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide
CID 67961392
N-(diaminomethylidene)-4-(2,3-dichlorophenyl)quinoline-6-carboxamide
CID 67961378
6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide
CID 67961397
N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide
CID 88533346
N-(diaminomethylidene)-8-(2,4,6-trifluorophenyl)naphthalene-2-carboxamide
CID 46865262
4-(2,6-difluoro-4-methoxyphenyl)quinoline-6-carboxylic acid
CID 67961895
8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553241
1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 50923444
3-chloro-N-(diaminomethylidene)-4-(4-methylphenyl)quinoline-6-carboxamide
CID 67961452

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide?
The IUPAC name of 4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide (CID 67961380) is 4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide.
What is the SMILES notation for 4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide?
The canonical SMILES for 4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide is NC(N)=NC(=O)c1ccc2nccc(-c3c(F)cc(Cl)cc3F)c2c1.
What is the InChIKey of 4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide?
The InChIKey is JYBSUCLTNFBILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N4O/c18-9-6-12(19)15(13(20)7-9)10-3-4-23-14-2-1-8(5-11(10)14)16(25)24-17(21)22/h1-7H,(H4,21,22,24,25).
What are the key properties of 4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide?
4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide has a molecular weight of 360.75 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide is sourced from PubChem (CID 67961380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).