1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol

C17H26FNO — CID 79128010

IUPAC1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol
SMILESCCC1CCC(CN)(C(C)(O)c2cccc(F)c2)CC1
InChIInChI=1S/C17H26FNO/c1-3-13-7-9-17(12-19,10-8-13)16(2,20)14-5-4-6-15(18)11-14/h4-6,11,13,20H,3,7-10,12,19H2,1-2H3
InChIKeyLYLHJFONCSEZLE-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.58
Rot. Bonds4

About 1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol

1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol (PubChem CID 79128010) has the molecular formula C17H26FNO and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol
PubChem CID79128010
Molecular FormulaC17H26FNO
Molecular Weight279.40 g/mol
Exact Mass279.20
IUPAC Name1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol
SMILESCCC1CCC(CN)(C(C)(O)c2cccc(F)c2)CC1
InChIInChI=1S/C17H26FNO/c1-3-13-7-9-17(12-19,10-8-13)16(2,20)14-5-4-6-15(18)11-14/h4-6,11,13,20H,3,7-10,12,19H2,1-2H3
InChIKeyLYLHJFONCSEZLE-UHFFFAOYSA-N
XLogP3.58
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol?
The IUPAC name of 1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol (CID 79128010) is 1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for 1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol?
The canonical SMILES for 1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol is CCC1CCC(CN)(C(C)(O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol?
The InChIKey is LYLHJFONCSEZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO/c1-3-13-7-9-17(12-19,10-8-13)16(2,20)14-5-4-6-15(18)11-14/h4-6,11,13,20H,3,7-10,12,19H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol?
1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol has a molecular weight of 279.40 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-ethylcyclohexyl]-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 79128010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).