[N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride

C10H10ClF6N5 — CID 135410038

IUPAC[N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]/C(N)=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C10H9F6N5.ClH/c11-9(12,13)4-1-5(10(14,15)16)3-6(2-4)20-8(19)21-7(17)18;/h1-3H,(H6,17,18,19,20,21);1H
InChIKeyVEHPYWMGWYCGTE-UHFFFAOYSA-N
MW349.67 g/mol
LogP-2.97
Rot. Bonds1

About [N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride

[N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride (PubChem CID 135410038) has the molecular formula C10H10ClF6N5 and a molecular weight of 349.67 g/mol. Its IUPAC name is [N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride.

Molecular Properties

Compound Name[N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride
PubChem CID135410038
Molecular FormulaC10H10ClF6N5
Molecular Weight349.67 g/mol
Exact Mass349.05
IUPAC Name[N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]/C(N)=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-]
InChIInChI=1S/C10H9F6N5.ClH/c11-9(12,13)4-1-5(10(14,15)16)3-6(2-4)20-8(19)21-7(17)18;/h1-3H,(H6,17,18,19,20,21);1H
InChIKeyVEHPYWMGWYCGTE-UHFFFAOYSA-N
XLogP-2.97
TPSA104.39 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.67
LogP ≤ 5-2.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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

N'-[3,5-bis(trifluoromethyl)phenyl]-2-chloroethanimidamide
CID 169369581
diaminomethylidene-[N'-(3-fluorophenyl)carbamimidoyl]azanium chloride
CID 135544958
CID 171057101
CID 171057101
[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
CID 2736101
2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-N'-(methylamino)ethanimidamide
CID 143169593
2-chloro-N'-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,2-difluoroethanimidamide
CID 15906753
1-methylidene-2-[4-(trifluoromethyl)phenyl]guanidine
CID 174359936
CID 171057077
CID 171057077
3-(trifluoromethyl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 4269086
tris[3,5-bis(trifluoromethyl)phenyl]arsane
CID 71356716
formyl chloride;1,3,5-tris(trifluoromethyl)benzene
CID 174890856
2-chloro-N'-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethanimidamide
CID 169369186

Frequently Asked Questions

What is the IUPAC name of [N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride?
The IUPAC name of [N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride (CID 135410038) is [N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride.
What is the SMILES notation for [N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride?
The canonical SMILES for [N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride is NC(N)=[NH+]/C(N)=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cl-].
What is the InChIKey of [N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride?
The InChIKey is VEHPYWMGWYCGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6N5.ClH/c11-9(12,13)4-1-5(10(14,15)16)3-6(2-4)20-8(19)21-7(17)18;/h1-3H,(H6,17,18,19,20,21);1H.
What are the key properties of [N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride?
[N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride has a molecular weight of 349.67 g/mol, XLogP of -2.97, 1 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-[3,5-bis(trifluoromethyl)phenyl]carbamimidoyl]-(diaminomethylidene)azanium chloride is sourced from PubChem (CID 135410038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).