4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide

C19H13F6N3O2 — CID 88911383

IUPAC4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1ccc(C(F)(F)F)cc1C(F)(F)F)=CCO2
InChIInChI=1S/C19H13F6N3O2/c20-18(21,22)10-2-3-12(14(8-10)19(23,24)25)11-5-6-30-15-4-1-9(7-13(11)15)16(29)28-17(26)27/h1-5,7-8H,6H2,(H4,26,27,28,29)
InChIKeyJWHXVSRBBSAZBI-UHFFFAOYSA-N
MW429.32 g/mol
LogP3.96
Rot. Bonds2

About 4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide

4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide (PubChem CID 88911383) has the molecular formula C19H13F6N3O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide.

Molecular Properties

Compound Name4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide
PubChem CID88911383
Molecular FormulaC19H13F6N3O2
Molecular Weight429.32 g/mol
Exact Mass429.09
IUPAC Name4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1ccc(C(F)(F)F)cc1C(F)(F)F)=CCO2
InChIInChI=1S/C19H13F6N3O2/c20-18(21,22)10-2-3-12(14(8-10)19(23,24)25)11-5-6-30-15-4-1-9(7-13(11)15)16(29)28-17(26)27/h1-5,7-8H,6H2,(H4,26,27,28,29)
InChIKeyJWHXVSRBBSAZBI-UHFFFAOYSA-N
XLogP3.96
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 53.96
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

8-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-5,6-dihydronaphthalene-2-carboxamide
CID 88911428
N-(diaminomethylidene)-4-phenyl-2H-chromene-6-carboxamide
CID 58407018
N-(diaminomethylidene)-4-(2,6-difluoro-4-methoxyphenyl)-2H-chromene-6-carboxamide
CID 25190262
N-(diaminomethylidene)-4-(3-phenylphenyl)-2H-chromene-6-carboxamide
CID 58406656
N-(diaminomethylidene)-4-(2-methoxyphenyl)-2H-chromene-6-carboxamide
CID 58407485
ethyl 6-(trifluoromethyl)-2H-chromene-4-carboxylate
CID 118389886
N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide
CID 58406759
N-(diaminomethylidene)-4-[2-fluoro-5-(trifluoromethyl)phenyl]quinoline-6-carboxamide
CID 67961392
N-(diaminomethylidene)-2-fluoro-5-(trifluoromethyl)benzamide;hydrochloride
CID 23212872
3-amino-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 22076624
N-(diaminomethylidene)-4-phenylspiro[chromene-2,1'-cyclopentane]-6-carboxamide
CID 58407516
N-(1-aminoethylidene)-4-(trifluoromethyl)benzamide
CID 142003582

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide?
The IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide (CID 88911383) is 4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide.
What is the SMILES notation for 4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide?
The canonical SMILES for 4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide is NC(N)=NC(=O)c1ccc2c(c1)C(c1ccc(C(F)(F)F)cc1C(F)(F)F)=CCO2.
What is the InChIKey of 4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide?
The InChIKey is JWHXVSRBBSAZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O2/c20-18(21,22)10-2-3-12(14(8-10)19(23,24)25)11-5-6-30-15-4-1-9(7-13(11)15)16(29)28-17(26)27/h1-5,7-8H,6H2,(H4,26,27,28,29).
What are the key properties of 4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide?
4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide has a molecular weight of 429.32 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(trifluoromethyl)phenyl]-N-(diaminomethylidene)-2H-chromene-6-carboxamide is sourced from PubChem (CID 88911383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).