1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride

C8H17ClF3N5 — CID 88835261

IUPAC1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
SMILESCCCCN/C(N=C(N)N)=N\CC(F)(F)F.Cl
InChIInChI=1S/C8H16F3N5.ClH/c1-2-3-4-14-7(16-6(12)13)15-5-8(9,10)11;/h2-5H2,1H3,(H5,12,13,14,15,16);1H
InChIKeyIKGZWBAEGYJSLV-UHFFFAOYSA-N
MW275.71 g/mol
LogP0.99
Rot. Bonds4

About 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride

1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride (PubChem CID 88835261) has the molecular formula C8H17ClF3N5 and a molecular weight of 275.71 g/mol. Its IUPAC name is 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
PubChem CID88835261
Molecular FormulaC8H17ClF3N5
Molecular Weight275.71 g/mol
Exact Mass275.11
IUPAC Name1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride
SMILESCCCCN/C(N=C(N)N)=N\CC(F)(F)F.Cl
InChIInChI=1S/C8H16F3N5.ClH/c1-2-3-4-14-7(16-6(12)13)15-5-8(9,10)11;/h2-5H2,1H3,(H5,12,13,14,15,16);1H
InChIKeyIKGZWBAEGYJSLV-UHFFFAOYSA-N
XLogP0.99
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
The IUPAC name of 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride (CID 88835261) is 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride.
What is the SMILES notation for 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
The canonical SMILES for 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride is CCCCN/C(N=C(N)N)=N\CC(F)(F)F.Cl.
What is the InChIKey of 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
The InChIKey is IKGZWBAEGYJSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N5.ClH/c1-2-3-4-14-7(16-6(12)13)15-5-8(9,10)11;/h2-5H2,1H3,(H5,12,13,14,15,16);1H.
What are the key properties of 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride?
1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride has a molecular weight of 275.71 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine;hydrochloride is sourced from PubChem (CID 88835261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).