N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine

C12H15F3N6O — CID 174544050

IUPACN-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine
SMILESNC(N)=NC(=O)C=Cc1ccccc1C(F)(F)F.[H]N=C(N)N
InChIInChI=1S/C11H10F3N3O.CH5N3/c12-11(13,14)8-4-2-1-3-7(8)5-6-9(18)17-10(15)16;2-1(3)4/h1-6H,(H4,15,16,17,18);(H5,2,3,4)
InChIKeyBPMGNOIUIURJPH-UHFFFAOYSA-N
MW316.29 g/mol
LogP0.36
Rot. Bonds2

About N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine

N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine (PubChem CID 174544050) has the molecular formula C12H15F3N6O and a molecular weight of 316.29 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine
PubChem CID174544050
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC NameN-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine
SMILESNC(N)=NC(=O)C=Cc1ccccc1C(F)(F)F.[H]N=C(N)N
InChIInChI=1S/C11H10F3N3O.CH5N3/c12-11(13,14)8-4-2-1-3-7(8)5-6-9(18)17-10(15)16;2-1(3)4/h1-6H,(H4,15,16,17,18);(H5,2,3,4)
InChIKeyBPMGNOIUIURJPH-UHFFFAOYSA-N
XLogP0.36
TPSA157.36 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11481971
N-(diaminomethylidene)-3-(2-methylphenyl)prop-2-enamide
CID 69438320
phenyl (E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoate
CID 122188870
2-[[2-(trifluoromethyl)phenyl]methylideneamino]acetic acid
CID 154015748
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 54775943
(E)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 19876981
(2E,4E)-5-(2-bromophenyl)-N-(diaminomethylidene)penta-2,4-dienamide
CID 58870307
(E)-N-(diaminomethylidene)-3-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 163922974
(E)-1-(2,5-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 8832351
(Z)-2-[2-(trifluoromethyl)phenyl]ethenesulfonyl chloride
CID 117265967
1-[(Z)-prop-1-enyl]-2-(trifluoromethyl)benzene
CID 143260561
(E)-1-(2-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9447942

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine?
The IUPAC name of N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine (CID 174544050) is N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine.
What is the SMILES notation for N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine?
The canonical SMILES for N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine is NC(N)=NC(=O)C=Cc1ccccc1C(F)(F)F.[H]N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine?
The InChIKey is BPMGNOIUIURJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O.CH5N3/c12-11(13,14)8-4-2-1-3-7(8)5-6-9(18)17-10(15)16;2-1(3)4/h1-6H,(H4,15,16,17,18);(H5,2,3,4).
What are the key properties of N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine?
N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine has a molecular weight of 316.29 g/mol, XLogP of 0.36, 2 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide;guanidine is sourced from PubChem (CID 174544050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).