N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide

C21H28FNO2 — CID 86952712

IUPACN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide
SMILESCC1CCC(=CC(=O)NCC2(c3cccc(F)c3)CCOCC2)CC1
InChIInChI=1S/C21H28FNO2/c1-16-5-7-17(8-6-16)13-20(24)23-15-21(9-11-25-12-10-21)18-3-2-4-19(22)14-18/h2-4,13-14,16H,5-12,15H2,1H3,(H,23,24)/b17-13-
InChIKeyDBXRKRICIQNURL-LGMDPLHJSA-N
MW345.46 g/mol
LogP4.13
Rot. Bonds4

About N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide

N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide (PubChem CID 86952712) has the molecular formula C21H28FNO2 and a molecular weight of 345.46 g/mol. Its IUPAC name is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide.

Molecular Properties

Compound NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide
PubChem CID86952712
Molecular FormulaC21H28FNO2
Molecular Weight345.46 g/mol
Exact Mass345.21
IUPAC NameN-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide
SMILESCC1CCC(=CC(=O)NCC2(c3cccc(F)c3)CCOCC2)CC1
InChIInChI=1S/C21H28FNO2/c1-16-5-7-17(8-6-16)13-20(24)23-15-21(9-11-25-12-10-21)18-3-2-4-19(22)14-18/h2-4,13-14,16H,5-12,15H2,1H3,(H,23,24)/b17-13-
InChIKeyDBXRKRICIQNURL-LGMDPLHJSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide?
The IUPAC name of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide (CID 86952712) is N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide.
What is the SMILES notation for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide?
The canonical SMILES for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide is CC1CCC(=CC(=O)NCC2(c3cccc(F)c3)CCOCC2)CC1.
What is the InChIKey of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide?
The InChIKey is DBXRKRICIQNURL-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H28FNO2/c1-16-5-7-17(8-6-16)13-20(24)23-15-21(9-11-25-12-10-21)18-3-2-4-19(22)14-18/h2-4,13-14,16H,5-12,15H2,1H3,(H,23,24)/b17-13-.
What are the key properties of N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide?
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide has a molecular weight of 345.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(4-methylcyclohexylidene)acetamide is sourced from PubChem (CID 86952712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).