2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol

C18H28FNO — CID 166343238

IUPAC2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol
SMILESCN(CC1CCC(C)(C)CC1)C(CO)c1cccc(F)c1
InChIInChI=1S/C18H28FNO/c1-18(2)9-7-14(8-10-18)12-20(3)17(13-21)15-5-4-6-16(19)11-15/h4-6,11,14,17,21H,7-10,12-13H2,1-3H3
InChIKeyZMGXOZMWVZFQPU-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.01
Rot. Bonds5

About 2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol

2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol (PubChem CID 166343238) has the molecular formula C18H28FNO and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol
PubChem CID166343238
Molecular FormulaC18H28FNO
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC Name2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol
SMILESCN(CC1CCC(C)(C)CC1)C(CO)c1cccc(F)c1
InChIInChI=1S/C18H28FNO/c1-18(2)9-7-14(8-10-18)12-20(3)17(13-21)15-5-4-6-16(19)11-15/h4-6,11,14,17,21H,7-10,12-13H2,1-3H3
InChIKeyZMGXOZMWVZFQPU-UHFFFAOYSA-N
XLogP4.01
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol?
The IUPAC name of 2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol (CID 166343238) is 2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol.
What is the SMILES notation for 2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol?
The canonical SMILES for 2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol is CN(CC1CCC(C)(C)CC1)C(CO)c1cccc(F)c1.
What is the InChIKey of 2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol?
The InChIKey is ZMGXOZMWVZFQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO/c1-18(2)9-7-14(8-10-18)12-20(3)17(13-21)15-5-4-6-16(19)11-15/h4-6,11,14,17,21H,7-10,12-13H2,1-3H3.
What are the key properties of 2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol?
2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol has a molecular weight of 293.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol is sourced from PubChem (CID 166343238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).