2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine

C10H18F3N3 — CID 111986501

IUPAC2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/C=C/CCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C10H18F3N3/c1-3-4-5-7-15-9(14-2)16-8-6-10(11,12)13/h3-4H,5-8H2,1-2H3,(H2,14,15,16)/b4-3+
InChIKeyXXGWBCVPBICEID-ONEGZZNKSA-N
MW237.27 g/mol
LogP2.07
Rot. Bonds5

About 2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111986501) has the molecular formula C10H18F3N3 and a molecular weight of 237.27 g/mol. Its IUPAC name is 2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111986501
Molecular FormulaC10H18F3N3
Molecular Weight237.27 g/mol
Exact Mass237.15
IUPAC Name2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/C=C/CCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C10H18F3N3/c1-3-4-5-7-15-9(14-2)16-8-6-10(11,12)13/h3-4H,5-8H2,1-2H3,(H2,14,15,16)/b4-3+
InChIKeyXXGWBCVPBICEID-ONEGZZNKSA-N
XLogP2.07
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
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

3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109496212
3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109496213
3-Ethyl-1-methyl-1-pent-4-enyl-2-(5,5,5-trifluoropentyl)guanidine
CID 109496894
1,2-Dimethyl-1-pent-4-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109497267
1,2-Dimethyl-1-pent-4-enyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109497268
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109497288
3-(2,2-Difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497790
1,2-Dimethyl-1-pent-4-enyl-3-(5,5,5-trifluoropentyl)guanidine
CID 109498806
1-Cyclopent-3-en-1-yl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109768772
1-Cyclopent-3-en-1-yl-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109768773
1-Cyclopent-3-en-1-yl-3-ethyl-2-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109769704
1-Cyclopent-3-en-1-yl-3-ethyl-2-(5,5,5-trifluoropentyl)guanidine
CID 109769705

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 111986501) is 2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine is C/C=C/CCN/C(=N\C)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XXGWBCVPBICEID-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H18F3N3/c1-3-4-5-7-15-9(14-2)16-8-6-10(11,12)13/h3-4H,5-8H2,1-2H3,(H2,14,15,16)/b4-3+.
What are the key properties of 2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 237.27 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111986501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).