1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride

C10H13ClF3N5 — CID 174865268

IUPAC1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N=C(N)N)N(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H12F3N5.ClH/c11-10(12,13)18(9(16)17-8(14)15)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H5,14,15,16,17);1H
InChIKeyBGVJEQYGODRLOG-UHFFFAOYSA-N
MW295.70 g/mol
LogP1.64
Rot. Bonds2

About 1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride

1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride (PubChem CID 174865268) has the molecular formula C10H13ClF3N5 and a molecular weight of 295.70 g/mol. Its IUPAC name is 1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride
PubChem CID174865268
Molecular FormulaC10H13ClF3N5
Molecular Weight295.70 g/mol
Exact Mass295.08
IUPAC Name1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(\N=C(N)N)N(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H12F3N5.ClH/c11-10(12,13)18(9(16)17-8(14)15)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H5,14,15,16,17);1H
InChIKeyBGVJEQYGODRLOG-UHFFFAOYSA-N
XLogP1.64
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-(diaminomethylidene)-1-(hydroxymethyl)-1-phenylguanidine
CID 175345230
1-chloro-3-(diaminomethylidene)-1-phenylguanidine
CID 54064404
3-(diaminomethylidene)-1-ethyl-1-(pyridin-4-ylmethyl)guanidine
CID 83031465
1,1-dibenzylguanidine
CID 9487
1-[[amino-(diaminomethylideneamino)methylidene]amino]-3-(diaminomethylidene)-1-phenylguanidine
CID 174811284
3-(diaminomethylidene)-1-dimethoxyphosphoryl-1-(2-phenylethyl)guanidine
CID 58600316
3-(diaminomethylidene)-1,1-bis(furan-2-ylmethyl)guanidine
CID 11971724
2,2-dibenzylpropanediimidamide
CID 68501472
1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine
CID 70442681
1-benzyl-1-phenylguanidine
CID 9460
N-(diaminomethylidene)-2-fluoro-2,3-diphenylpropanamide
CID 90027013
N'-benzyl-N'-(trifluoromethyl)ethane-1,2-diamine
CID 67641807

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride?
The IUPAC name of 1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride (CID 174865268) is 1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride.
What is the SMILES notation for 1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride?
The canonical SMILES for 1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride is Cl.[H]/N=C(\N=C(N)N)N(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride?
The InChIKey is BGVJEQYGODRLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5.ClH/c11-10(12,13)18(9(16)17-8(14)15)6-7-4-2-1-3-5-7;/h1-5H,6H2,(H5,14,15,16,17);1H.
What are the key properties of 1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride?
1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride has a molecular weight of 295.70 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(diaminomethylidene)-1-(trifluoromethyl)guanidine;hydrochloride is sourced from PubChem (CID 174865268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).