1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol

C18H28FNO — CID 79125136

IUPAC1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol
SMILESCC(C)C1CCC(CN)(C(C)(O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H28FNO/c1-13(2)14-7-9-18(12-20,10-8-14)17(3,21)15-5-4-6-16(19)11-15/h4-6,11,13-14,21H,7-10,12,20H2,1-3H3
InChIKeyIFSUEFYUHQOPSB-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.82
Rot. Bonds4

About 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol

1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol (PubChem CID 79125136) has the molecular formula C18H28FNO and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol
PubChem CID79125136
Molecular FormulaC18H28FNO
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC Name1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol
SMILESCC(C)C1CCC(CN)(C(C)(O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H28FNO/c1-13(2)14-7-9-18(12-20,10-8-14)17(3,21)15-5-4-6-16(19)11-15/h4-6,11,13-14,21H,7-10,12,20H2,1-3H3
InChIKeyIFSUEFYUHQOPSB-UHFFFAOYSA-N
XLogP3.82
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.82
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-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol?
The IUPAC name of 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol (CID 79125136) is 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol.
What is the SMILES notation for 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol?
The canonical SMILES for 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol is CC(C)C1CCC(CN)(C(C)(O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol?
The InChIKey is IFSUEFYUHQOPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO/c1-13(2)14-7-9-18(12-20,10-8-14)17(3,21)15-5-4-6-16(19)11-15/h4-6,11,13-14,21H,7-10,12,20H2,1-3H3.
What are the key properties of 1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol?
1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol has a molecular weight of 293.43 g/mol, XLogP of 3.82, 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-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol is sourced from PubChem (CID 79125136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).