2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide

C17H25FN2O2 — CID 90123826

IUPAC2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide
SMILESC[C@H]1CCCC(C)(C)[C@@H]1[C@@H](O)c1ccc(/C(N)=N/O)c(F)c1
InChIInChI=1S/C17H25FN2O2/c1-10-5-4-8-17(2,3)14(10)15(21)11-6-7-12(13(18)9-11)16(19)20-22/h6-7,9-10,14-15,21-22H,4-5,8H2,1-3H3,(H2,19,20)/t10-,14-,15-/m0/s1
InChIKeyKCZSUPMMYAIMQD-LKTVYLICSA-N
MW308.40 g/mol
LogP3.42
Rot. Bonds3

About 2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide

2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide (PubChem CID 90123826) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide
PubChem CID90123826
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide
SMILESC[C@H]1CCCC(C)(C)[C@@H]1[C@@H](O)c1ccc(/C(N)=N/O)c(F)c1
InChIInChI=1S/C17H25FN2O2/c1-10-5-4-8-17(2,3)14(10)15(21)11-6-7-12(13(18)9-11)16(19)20-22/h6-7,9-10,14-15,21-22H,4-5,8H2,1-3H3,(H2,19,20)/t10-,14-,15-/m0/s1
InChIKeyKCZSUPMMYAIMQD-LKTVYLICSA-N
XLogP3.42
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide (CID 90123826) is 2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide is C[C@H]1CCCC(C)(C)[C@@H]1[C@@H](O)c1ccc(/C(N)=N/O)c(F)c1.
What is the InChIKey of 2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide?
The InChIKey is KCZSUPMMYAIMQD-LKTVYLICSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-10-5-4-8-17(2,3)14(10)15(21)11-6-7-12(13(18)9-11)16(19)20-22/h6-7,9-10,14-15,21-22H,4-5,8H2,1-3H3,(H2,19,20)/t10-,14-,15-/m0/s1.
What are the key properties of 2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide?
2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide has a molecular weight of 308.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-hydroxy-4-[(R)-hydroxy-[(1R,6S)-2,2,6-trimethylcyclohexyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 90123826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).