3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one

C20H26FNO2 — CID 123164405

IUPAC3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one
SMILESCC#Cc1cc(F)c(C2C(=O)C(CC)CC(C)C2N)c(OCC)c1
InChIInChI=1S/C20H26FNO2/c1-5-8-13-10-15(21)17(16(11-13)24-7-3)18-19(22)12(4)9-14(6-2)20(18)23/h10-12,14,18-19H,6-7,9,22H2,1-4H3
InChIKeyUEXLCWSAELOPBX-UHFFFAOYSA-N
MW331.43 g/mol
LogP3.64
Rot. Bonds4

About 3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one

3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one (PubChem CID 123164405) has the molecular formula C20H26FNO2 and a molecular weight of 331.43 g/mol. Its IUPAC name is 3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one
PubChem CID123164405
Molecular FormulaC20H26FNO2
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Name3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one
SMILESCC#Cc1cc(F)c(C2C(=O)C(CC)CC(C)C2N)c(OCC)c1
InChIInChI=1S/C20H26FNO2/c1-5-8-13-10-15(21)17(16(11-13)24-7-3)18-19(22)12(4)9-14(6-2)20(18)23/h10-12,14,18-19H,6-7,9,22H2,1-4H3
InChIKeyUEXLCWSAELOPBX-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-5-hydroxy-1,2-dimethylpyrazol-3-one
CID 123836456
3-(2-chloro-6-ethoxy-4-prop-1-ynylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one
CID 134172612
3-(2-amino-6-methoxy-4-prop-1-ynylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 163867504
[6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate
CID 134426686
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
2-[4-bromo-2-fluoro-6-(2-methoxyethoxy)phenyl]-4-ethylcyclohexane-1,3-dione
CID 134426705
1-ethyl-7-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
CID 171497514
5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69085153
2-(3,4-dimethylpyrrolidin-1-yl)-4-ethoxy-5-fluoroaniline
CID 79189086
2-[2-(ethoxymethoxy)-4-prop-1-ynylphenyl]propan-1-amine
CID 175435237
(3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 123533148
2-(2-ethoxy-4,5-difluorophenyl)ethanamine
CID 83880849

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one?
The IUPAC name of 3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one (CID 123164405) is 3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one.
What is the SMILES notation for 3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one?
The canonical SMILES for 3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one is CC#Cc1cc(F)c(C2C(=O)C(CC)CC(C)C2N)c(OCC)c1.
What is the InChIKey of 3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one?
The InChIKey is UEXLCWSAELOPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO2/c1-5-8-13-10-15(21)17(16(11-13)24-7-3)18-19(22)12(4)9-14(6-2)20(18)23/h10-12,14,18-19H,6-7,9,22H2,1-4H3.
What are the key properties of 3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one?
3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one has a molecular weight of 331.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-ethoxy-6-fluoro-4-prop-1-ynylphenyl)-6-ethyl-4-methylcyclohexan-1-one is sourced from PubChem (CID 123164405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).