1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H30F3IN4 — CID 109472370

IUPAC1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC=CCN(CC=C)C(CN/C(=N/C)NCCC(F)(F)F)C(C)C.I
InChIInChI=1S/C16H29F3N4.HI/c1-6-10-23(11-7-2)14(13(3)4)12-22-15(20-5)21-9-8-16(17,18)19;/h6-7,13-14H,1-2,8-12H2,3-5H3,(H2,20,21,22);1H
InChIKeyCUXPSVDQKBLYCY-UHFFFAOYSA-N
MW462.34 g/mol
LogP3.42
Rot. Bonds10

About 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472370) has the molecular formula C16H30F3IN4 and a molecular weight of 462.34 g/mol. Its IUPAC name is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472370
Molecular FormulaC16H30F3IN4
Molecular Weight462.34 g/mol
Exact Mass462.15
IUPAC Name1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC=CCN(CC=C)C(CN/C(=N/C)NCCC(F)(F)F)C(C)C.I
InChIInChI=1S/C16H29F3N4.HI/c1-6-10-23(11-7-2)14(13(3)4)12-22-15(20-5)21-9-8-16(17,18)19;/h6-7,13-14H,1-2,8-12H2,3-5H3,(H2,20,21,22);1H
InChIKeyCUXPSVDQKBLYCY-UHFFFAOYSA-N
XLogP3.42
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472370) is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C=CCN(CC=C)C(CN/C(=N/C)NCCC(F)(F)F)C(C)C.I.
What is the InChIKey of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is CUXPSVDQKBLYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4.HI/c1-6-10-23(11-7-2)14(13(3)4)12-22-15(20-5)21-9-8-16(17,18)19;/h6-7,13-14H,1-2,8-12H2,3-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 462.34 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).