1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C13H21F3N4O — CID 109472121

IUPAC1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCc1c(C)noc1C)NCCC(F)(F)F
InChIInChI=1S/C13H21F3N4O/c1-9-11(10(2)21-20-9)5-4-7-18-12(17-3)19-8-6-13(14,15)16/h4-8H2,1-3H3,(H2,17,18,19)
InChIKeyYIVCMFIEVZIRTQ-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.34
Rot. Bonds6

About 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472121) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472121
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCCc1c(C)noc1C)NCCC(F)(F)F
InChIInChI=1S/C13H21F3N4O/c1-9-11(10(2)21-20-9)5-4-7-18-12(17-3)19-8-6-13(14,15)16/h4-8H2,1-3H3,(H2,17,18,19)
InChIKeyYIVCMFIEVZIRTQ-UHFFFAOYSA-N
XLogP2.34
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472121) is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCCc1c(C)noc1C)NCCC(F)(F)F.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YIVCMFIEVZIRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-9-11(10(2)21-20-9)5-4-7-18-12(17-3)19-8-6-13(14,15)16/h4-8H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 306.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).