N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide

C18H12F4N4O — CID 67961392

IUPACN-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nccc(-c3cc(C(F)(F)F)ccc3F)c2c1
InChIInChI=1S/C18H12F4N4O/c19-14-3-2-10(18(20,21)22)8-12(14)11-5-6-25-15-4-1-9(7-13(11)15)16(27)26-17(23)24/h1-8H,(H4,23,24,26,27)
InChIKeyBGHOLMYRISUFCC-UHFFFAOYSA-N
MW376.31 g/mol
LogP3.47
Rot. Bonds2

About N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide

N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide (PubChem CID 67961392) has the molecular formula C18H12F4N4O and a molecular weight of 376.31 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide
PubChem CID67961392
Molecular FormulaC18H12F4N4O
Molecular Weight376.31 g/mol
Exact Mass376.09
IUPAC NameN-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2nccc(-c3cc(C(F)(F)F)ccc3F)c2c1
InChIInChI=1S/C18H12F4N4O/c19-14-3-2-10(18(20,21)22)8-12(14)11-5-6-25-15-4-1-9(7-13(11)15)16(27)26-17(23)24/h1-8H,(H4,23,24,26,27)
InChIKeyBGHOLMYRISUFCC-UHFFFAOYSA-N
XLogP3.47
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.47
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-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961380
4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961427
4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961379
N-(diaminomethylidene)-4-(2,6-dichlorophenyl)quinoline-6-carboxamide
CID 67961386
N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide
CID 88533346
N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 23212872
3-cyano-N-(diaminomethylidene)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-6-hydroxybenzamide
CID 146507956
N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride
CID 68969149
6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide
CID 67961397
3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide
CID 22078535
4-(4-chloro-2-methylphenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide
CID 67961440
8-(4-chloro-2-fluorophenyl)-N-(diaminomethylidene)naphthalene-2-carboxamide
CID 58553241

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide (CID 67961392) is N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide is NC(N)=NC(=O)c1ccc2nccc(-c3cc(C(F)(F)F)ccc3F)c2c1.
What is the InChIKey of N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide?
The InChIKey is BGHOLMYRISUFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O/c19-14-3-2-10(18(20,21)22)8-12(14)11-5-6-25-15-4-1-9(7-13(11)15)16(27)26-17(23)24/h1-8H,(H4,23,24,26,27).
What are the key properties of N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide?
N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide has a molecular weight of 376.31 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide is sourced from PubChem (CID 67961392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).