1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

C19H24F3N5O — CID 111720959

IUPAC1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCn1ccnc1C(O)(CC/N=C(\N)Nc1cccc2c1CCCC2)C(F)(F)F
InChIInChI=1S/C19H24F3N5O/c1-27-12-11-24-16(27)18(28,19(20,21)22)9-10-25-17(23)26-15-8-4-6-13-5-2-3-7-14(13)15/h4,6,8,11-12,28H,2-3,5,7,9-10H2,1H3,(H3,23,25,26)
InChIKeyIPRCKILLWKUXTR-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.87
Rot. Bonds5

About 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (PubChem CID 111720959) has the molecular formula C19H24F3N5O and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
PubChem CID111720959
Molecular FormulaC19H24F3N5O
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCn1ccnc1C(O)(CC/N=C(\N)Nc1cccc2c1CCCC2)C(F)(F)F
InChIInChI=1S/C19H24F3N5O/c1-27-12-11-24-16(27)18(28,19(20,21)22)9-10-25-17(23)26-15-8-4-6-13-5-2-3-7-14(13)15/h4,6,8,11-12,28H,2-3,5,7,9-10H2,1H3,(H3,23,25,26)
InChIKeyIPRCKILLWKUXTR-UHFFFAOYSA-N
XLogP2.87
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (CID 111720959) is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The canonical SMILES for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is Cn1ccnc1C(O)(CC/N=C(\N)Nc1cccc2c1CCCC2)C(F)(F)F.
What is the InChIKey of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The InChIKey is IPRCKILLWKUXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O/c1-27-12-11-24-16(27)18(28,19(20,21)22)9-10-25-17(23)26-15-8-4-6-13-5-2-3-7-14(13)15/h4,6,8,11-12,28H,2-3,5,7,9-10H2,1H3,(H3,23,25,26).
What are the key properties of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine has a molecular weight of 395.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111720959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).