cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid

C17H24FNO5 — CID 13233439

IUPACcis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid
SMILESCN(C)[C@@H]1CCCC[C@@]1(O)Cc1ccccc1F.O=C(O)C(=O)O
InChIInChI=1S/C15H22FNO.C2H2O4/c1-17(2)14-9-5-6-10-15(14,18)11-12-7-3-4-8-13(12)16;3-1(4)2(5)6/h3-4,7-8,14,18H,5-6,9-11H2,1-2H3;(H,3,4)(H,5,6)/t14-,15-;/m1./s1
InChIKeyMMNYOGQPJCQHFU-CTHHTMFSSA-N
MW341.38 g/mol
LogP1.76
Rot. Bonds3

About cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid

cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid (PubChem CID 13233439) has the molecular formula C17H24FNO5 and a molecular weight of 341.38 g/mol. Its IUPAC name is cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid
PubChem CID13233439
Molecular FormulaC17H24FNO5
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Namecis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid
SMILESCN(C)[C@@H]1CCCC[C@@]1(O)Cc1ccccc1F.O=C(O)C(=O)O
InChIInChI=1S/C15H22FNO.C2H2O4/c1-17(2)14-9-5-6-10-15(14,18)11-12-7-3-4-8-13(12)16;3-1(4)2(5)6/h3-4,7-8,14,18H,5-6,9-11H2,1-2H3;(H,3,4)(H,5,6)/t14-,15-;/m1./s1
InChIKeyMMNYOGQPJCQHFU-CTHHTMFSSA-N
XLogP1.76
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid?
The IUPAC name of cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid (CID 13233439) is cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid.
What is the SMILES notation for cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid?
The canonical SMILES for cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid is CN(C)[C@@H]1CCCC[C@@]1(O)Cc1ccccc1F.O=C(O)C(=O)O.
What is the InChIKey of cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid?
The InChIKey is MMNYOGQPJCQHFU-CTHHTMFSSA-N. The full InChI is InChI=1S/C15H22FNO.C2H2O4/c1-17(2)14-9-5-6-10-15(14,18)11-12-7-3-4-8-13(12)16;3-1(4)2(5)6/h3-4,7-8,14,18H,5-6,9-11H2,1-2H3;(H,3,4)(H,5,6)/t14-,15-;/m1./s1.
What are the key properties of cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid?
cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid has a molecular weight of 341.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-(dimethylamino)-1-[(2-fluorophenyl)methyl]cyclohexan-1-ol;oxalic acid is sourced from PubChem (CID 13233439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).