1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine

C12H10F3N5O2 — CID 168601785

IUPAC1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C12H10F3N5O2/c13-12(14,15)7-4-9(21)22-8-3-5(1-2-6(7)8)19-11(18)20-10(16)17/h1-4H,(H6,16,17,18,19,20)
InChIKeyHVAQHHMLTRWJPR-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.03
Rot. Bonds1

About 1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine

1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine (PubChem CID 168601785) has the molecular formula C12H10F3N5O2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine
PubChem CID168601785
Molecular FormulaC12H10F3N5O2
Molecular Weight313.24 g/mol
Exact Mass313.08
IUPAC Name1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C12H10F3N5O2/c13-12(14,15)7-4-9(21)22-8-3-5(1-2-6(7)8)19-11(18)20-10(16)17/h1-4H,(H6,16,17,18,19,20)
InChIKeyHVAQHHMLTRWJPR-UHFFFAOYSA-N
XLogP1.03
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-hydrazinyl-4-(trifluoromethyl)chromen-2-one
CID 53404250
7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one
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7-ethynyl-4-(trifluoromethyl)chromen-2-one
CID 87898812
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]azanium chloride
CID 163754660
5-(trifluoromethyl)furo[3,2-g]chromen-7-one
CID 25169057
7-pyrrolidin-1-yl-4-(trifluoromethyl)chromen-2-one
CID 168512154
1-(diaminomethylidene)-2-(2-oxo-1,3-dihydroinden-5-yl)guanidine
CID 168605395
7-(2-bromoethylamino)-4-(trifluoromethyl)chromen-2-one
CID 101175054
(2S)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxypropanehydrazide
CID 2492080
7-(diethylamino)-5-(trifluoromethyl)chromen-2-one
CID 87910268
7-amino-4-(trifluoromethyl)chromen-2-one;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 161188905

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine (CID 168601785) is 1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine is NC(N)=N/C(N)=N/c1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine?
The InChIKey is HVAQHHMLTRWJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O2/c13-12(14,15)7-4-9(21)22-8-3-5(1-2-6(7)8)19-11(18)20-10(16)17/h1-4H,(H6,16,17,18,19,20).
What are the key properties of 1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine?
1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine has a molecular weight of 313.24 g/mol, XLogP of 1.03, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]guanidine is sourced from PubChem (CID 168601785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).