(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol

C17H14F6N2O2 — CID 44519169

IUPAC(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol
SMILESO/N=C1\CCC[C@H]1[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H14F6N2O2/c18-16(19,20)11-5-1-3-8-10(7-13(17(21,22)23)24-14(8)11)15(26)9-4-2-6-12(9)25-27/h1,3,5,7,9,15,26-27H,2,4,6H2/b25-12+/t9-,15-/m1/s1
InChIKeyDWGCPUIYFAYWMH-XVSTVZJMSA-N
MW392.30 g/mol
LogP4.94
Rot. Bonds2

About (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol

(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol (PubChem CID 44519169) has the molecular formula C17H14F6N2O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol.

Molecular Properties

Compound Name(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol
PubChem CID44519169
Molecular FormulaC17H14F6N2O2
Molecular Weight392.30 g/mol
Exact Mass392.10
IUPAC Name(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol
SMILESO/N=C1\CCC[C@H]1[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C17H14F6N2O2/c18-16(19,20)11-5-1-3-8-10(7-13(17(21,22)23)24-14(8)11)15(26)9-4-2-6-12(9)25-27/h1,3,5,7,9,15,26-27H,2,4,6H2/b25-12+/t9-,15-/m1/s1
InChIKeyDWGCPUIYFAYWMH-XVSTVZJMSA-N
XLogP4.94
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol?
The IUPAC name of (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol (CID 44519169) is (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol.
What is the SMILES notation for (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol?
The canonical SMILES for (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol is O/N=C1\CCC[C@H]1[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol?
The InChIKey is DWGCPUIYFAYWMH-XVSTVZJMSA-N. The full InChI is InChI=1S/C17H14F6N2O2/c18-16(19,20)11-5-1-3-8-10(7-13(17(21,22)23)24-14(8)11)15(26)9-4-2-6-12(9)25-27/h1,3,5,7,9,15,26-27H,2,4,6H2/b25-12+/t9-,15-/m1/s1.
What are the key properties of (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol?
(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol has a molecular weight of 392.30 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol is sourced from PubChem (CID 44519169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).