(5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide

C12H15F3N2O3 — CID 67371890

IUPAC(5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1=CC=C(OC2CCOC2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)11(18)5-7(10(16)17)1-2-9(11)20-8-3-4-19-6-8/h1-2,8,18H,3-6H2,(H3,16,17)/t8?,11-/m0/s1
InChIKeyLCPROHPWJXPMSR-LYNSQETBSA-N
MW292.26 g/mol
LogP1.24
Rot. Bonds3

About (5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide

(5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide (PubChem CID 67371890) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is (5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide.

Molecular Properties

Compound Name(5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide
PubChem CID67371890
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name(5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide
SMILES[H]/N=C(\N)C1=CC=C(OC2CCOC2)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)11(18)5-7(10(16)17)1-2-9(11)20-8-3-4-19-6-8/h1-2,8,18H,3-6H2,(H3,16,17)/t8?,11-/m0/s1
InChIKeyLCPROHPWJXPMSR-LYNSQETBSA-N
XLogP1.24
TPSA88.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.24
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 (5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide?
The IUPAC name of (5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide (CID 67371890) is (5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide.
What is the SMILES notation for (5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide?
The canonical SMILES for (5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide is [H]/N=C(\N)C1=CC=C(OC2CCOC2)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of (5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide?
The InChIKey is LCPROHPWJXPMSR-LYNSQETBSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)11(18)5-7(10(16)17)1-2-9(11)20-8-3-4-19-6-8/h1-2,8,18H,3-6H2,(H3,16,17)/t8?,11-/m0/s1.
What are the key properties of (5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide?
(5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide has a molecular weight of 292.26 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-4-(oxolan-3-yloxy)-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboximidamide is sourced from PubChem (CID 67371890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).