3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine

C10H19F2N3 — CID 109497790

IUPAC3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCC(F)F
InChIInChI=1S/C10H19F2N3/c1-4-5-6-7-15(3)10(13-2)14-8-9(11)12/h4,9H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyYXCYQEFMVQPYBP-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.72
Rot. Bonds6

About 3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine

3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109497790) has the molecular formula C10H19F2N3 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109497790
Molecular FormulaC10H19F2N3
Molecular Weight219.28 g/mol
Exact Mass219.15
IUPAC Name3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCC(F)F
InChIInChI=1S/C10H19F2N3/c1-4-5-6-7-15(3)10(13-2)14-8-9(11)12/h4,9H,1,5-8H2,2-3H3,(H,13,14)
InChIKeyYXCYQEFMVQPYBP-UHFFFAOYSA-N
XLogP1.72
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-[(3R)-3-fluorohex-5-en-2-yl]guanidine
CID 146490883
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109483544
1-Hept-6-enyl-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109483545
2-(2,2-Difluoroethyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109483559
3-(2,2-Difluoroethyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483769
3-Ethyl-2-(3-fluoropropyl)-1-hept-6-enyl-1-methylguanidine
CID 109484011
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109484214
1-Hept-6-enyl-1,2-dimethyl-3-(5,5,5-trifluoropentyl)guanidine
CID 109484215
1-Hept-6-enyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109484301
3-(3-Fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109484401
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 109484563
1-Hept-6-enyl-1,2-dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109484564

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine (CID 109497790) is 3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/C)NCC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is YXCYQEFMVQPYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2N3/c1-4-5-6-7-15(3)10(13-2)14-8-9(11)12/h4,9H,1,5-8H2,2-3H3,(H,13,14).
What are the key properties of 3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine?
3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 219.28 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109497790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).