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

C16H29F3N4 — CID 109472371

IUPAC1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC=CCN(CC=C)C(CN/C(=N/C)NCCC(F)(F)F)C(C)C
InChIInChI=1S/C16H29F3N4/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)
InChIKeyODDKJJMILJICBX-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.80
Rot. Bonds10

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

1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472371) has the molecular formula C16H29F3N4 and a molecular weight of 334.43 g/mol. Its IUPAC name is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472371
Molecular FormulaC16H29F3N4
Molecular Weight334.43 g/mol
Exact Mass334.23
IUPAC Name1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC=CCN(CC=C)C(CN/C(=N/C)NCCC(F)(F)F)C(C)C
InChIInChI=1S/C16H29F3N4/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)
InChIKeyODDKJJMILJICBX-UHFFFAOYSA-N
XLogP2.80
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.80
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 71879086
2-Methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 71879087
2-(2-Methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 71931268
1-Butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 75462596
1-butyl-3-prop-2-enyl-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014335
1-butyl-3-prop-2-enyl-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014336
N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376449
N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376941
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471772
2-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471773
1-[2-[Bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472370
1-Ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110980590

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?
The IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472371) is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C=CCN(CC=C)C(CN/C(=N/C)NCCC(F)(F)F)C(C)C.
What is the InChIKey of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is ODDKJJMILJICBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4/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).
What are the key properties of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 334.43 g/mol, XLogP of 2.80, 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 is sourced from PubChem (CID 109472371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).