2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine

C11H22F3N3O — CID 167786135

IUPAC2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine
SMILESCCCCCN/C(=N\C)NCCC(O)C(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-3-4-5-7-16-10(15-2)17-8-6-9(18)11(12,13)14/h9,18H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyDWSAASRIFMVKFM-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.65
Rot. Bonds7

About 2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine

2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine (PubChem CID 167786135) has the molecular formula C11H22F3N3O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine
PubChem CID167786135
Molecular FormulaC11H22F3N3O
Molecular Weight269.31 g/mol
Exact Mass269.17
IUPAC Name2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine
SMILESCCCCCN/C(=N\C)NCCC(O)C(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-3-4-5-7-16-10(15-2)17-8-6-9(18)11(12,13)14/h9,18H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyDWSAASRIFMVKFM-UHFFFAOYSA-N
XLogP1.65
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine?
The IUPAC name of 2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine (CID 167786135) is 2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine.
What is the SMILES notation for 2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine?
The canonical SMILES for 2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine is CCCCCN/C(=N\C)NCCC(O)C(F)(F)F.
What is the InChIKey of 2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine?
The InChIKey is DWSAASRIFMVKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O/c1-3-4-5-7-16-10(15-2)17-8-6-9(18)11(12,13)14/h9,18H,3-8H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine?
2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine has a molecular weight of 269.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pentyl-3-(4,4,4-trifluoro-3-hydroxybutyl)guanidine is sourced from PubChem (CID 167786135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).