(2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine

C20H29FN2O — CID 173334127

IUPAC(2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine
SMILESC[C@H](CON=C1C(=Cc2ccc(F)cc2)CCC[C@H]1C)CN(C)C
InChIInChI=1S/C20H29FN2O/c1-15(13-23(3)4)14-24-22-20-16(2)6-5-7-18(20)12-17-8-10-19(21)11-9-17/h8-12,15-16H,5-7,13-14H2,1-4H3/t15-,16+/m0/s1
InChIKeyFLVUSZYTRHTHQM-JKSUJKDBSA-N
MW332.46 g/mol
LogP4.60
Rot. Bonds6

About (2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine

(2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine (PubChem CID 173334127) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is (2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine.

Molecular Properties

Compound Name(2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine
PubChem CID173334127
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC Name(2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine
SMILESC[C@H](CON=C1C(=Cc2ccc(F)cc2)CCC[C@H]1C)CN(C)C
InChIInChI=1S/C20H29FN2O/c1-15(13-23(3)4)14-24-22-20-16(2)6-5-7-18(20)12-17-8-10-19(21)11-9-17/h8-12,15-16H,5-7,13-14H2,1-4H3/t15-,16+/m0/s1
InChIKeyFLVUSZYTRHTHQM-JKSUJKDBSA-N
XLogP4.60
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine?
The IUPAC name of (2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine (CID 173334127) is (2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine.
What is the SMILES notation for (2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine?
The canonical SMILES for (2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine is C[C@H](CON=C1C(=Cc2ccc(F)cc2)CCC[C@H]1C)CN(C)C.
What is the InChIKey of (2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine?
The InChIKey is FLVUSZYTRHTHQM-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H29FN2O/c1-15(13-23(3)4)14-24-22-20-16(2)6-5-7-18(20)12-17-8-10-19(21)11-9-17/h8-12,15-16H,5-7,13-14H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine?
(2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine has a molecular weight of 332.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(6R)-2-[(4-fluorophenyl)methylidene]-6-methylcyclohexylidene]amino]oxy-N,N,2-trimethylpropan-1-amine is sourced from PubChem (CID 173334127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).