2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C15H16F3N3O3 — CID 111819956

IUPAC2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCC(O)(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1ccco1
InChIInChI=1S/C15H16F3N3O3/c1-14(22,12-3-2-8-23-12)9-20-13(19)21-10-4-6-11(7-5-10)24-15(16,17)18/h2-8,22H,9H2,1H3,(H3,19,20,21)
InChIKeyXVOYRBPJQZPFSC-UHFFFAOYSA-N
MW343.31 g/mol
LogP2.81
Rot. Bonds5

About 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111819956) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111819956
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCC(O)(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1ccco1
InChIInChI=1S/C15H16F3N3O3/c1-14(22,12-3-2-8-23-12)9-20-13(19)21-10-4-6-11(7-5-10)24-15(16,17)18/h2-8,22H,9H2,1H3,(H3,19,20,21)
InChIKeyXVOYRBPJQZPFSC-UHFFFAOYSA-N
XLogP2.81
TPSA93.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 110061966
2-[2-(2-chlorophenyl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110061965
2-(2-hydroxy-2-thiophen-2-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111823846
2-[2-(furan-2-yl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058228
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111819927
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111819934
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111672430
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111031568
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111672065

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111819956) is 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CC(O)(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)c1ccco1.
What is the InChIKey of 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is XVOYRBPJQZPFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-14(22,12-3-2-8-23-12)9-20-13(19)21-10-4-6-11(7-5-10)24-15(16,17)18/h2-8,22H,9H2,1H3,(H3,19,20,21).
What are the key properties of 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 343.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)-2-hydroxypropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111819956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).