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

C8H16F3N5 — CID 54154963

IUPAC1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine
SMILESCCCCN/C(N=C(N)N)=N\CC(F)(F)F
InChIInChI=1S/C8H16F3N5/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)
InChIKeyOKJUCJFRWQHBOV-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.57
Rot. Bonds4

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

1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 54154963) has the molecular formula C8H16F3N5 and a molecular weight of 239.24 g/mol. Its IUPAC name is 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID54154963
Molecular FormulaC8H16F3N5
Molecular Weight239.24 g/mol
Exact Mass239.14
IUPAC Name1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine
SMILESCCCCN/C(N=C(N)N)=N\CC(F)(F)F
InChIInChI=1S/C8H16F3N5/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)
InChIKeyOKJUCJFRWQHBOV-UHFFFAOYSA-N
XLogP0.57
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.57
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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Related Compounds

N,N''-Dibutylguanidine
CID 14771682
N-(4-Aminobutyl)-N'-methylguanidine
CID 196509
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CID 170346
Etoformin
CID 170347
N,N'-Dibutyltriimidodicarbonic diamide--hydrogen chloride (1/1)
CID 9570960
1-Butyl-2-propylguanidine;hydrochloride
CID 45261166
N,N'-Dibutyl-N''-cyanoguanidine
CID 370387
N-Butyl-N''-propyl-guanidine; hydrochloride
CID 13600221
2-(4-Aminobutyl)-1-(difluoromethyl)guanidine
CID 17885128
1-(4-Aminobutyl)-2-(fluoromethyl)guanidine
CID 54427236
1-Ethyl-2-(2,2,2-trifluoroethyl)guanidine
CID 62362177
1-(2,2-Difluoroethyl)-2-methylguanidine
CID 79059355

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine (CID 54154963) is 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine is CCCCN/C(N=C(N)N)=N\CC(F)(F)F.
What is the InChIKey of 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is OKJUCJFRWQHBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N5/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).
What are the key properties of 1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine?
1-butyl-3-(diaminomethylidene)-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 239.24 g/mol, XLogP of 0.57, 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 is sourced from PubChem (CID 54154963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).