1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine

C18H30FNO — CID 15181367

IUPAC1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine
SMILESCCCCCCC(C)OCCCC(N)c1ccc(F)cc1
InChIInChI=1S/C18H30FNO/c1-3-4-5-6-8-15(2)21-14-7-9-18(20)16-10-12-17(19)13-11-16/h10-13,15,18H,3-9,14,20H2,1-2H3
InChIKeyVGAJXYOBWRBFQS-UHFFFAOYSA-N
MW295.44 g/mol
LogP4.98
Rot. Bonds11

About 1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine

1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine (PubChem CID 15181367) has the molecular formula C18H30FNO and a molecular weight of 295.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine
PubChem CID15181367
Molecular FormulaC18H30FNO
Molecular Weight295.44 g/mol
Exact Mass295.23
IUPAC Name1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine
SMILESCCCCCCC(C)OCCCC(N)c1ccc(F)cc1
InChIInChI=1S/C18H30FNO/c1-3-4-5-6-8-15(2)21-14-7-9-18(20)16-10-12-17(19)13-11-16/h10-13,15,18H,3-9,14,20H2,1-2H3
InChIKeyVGAJXYOBWRBFQS-UHFFFAOYSA-N
XLogP4.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine?
The IUPAC name of 1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine (CID 15181367) is 1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine?
The canonical SMILES for 1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine is CCCCCCC(C)OCCCC(N)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine?
The InChIKey is VGAJXYOBWRBFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FNO/c1-3-4-5-6-8-15(2)21-14-7-9-18(20)16-10-12-17(19)13-11-16/h10-13,15,18H,3-9,14,20H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine?
1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine has a molecular weight of 295.44 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-octan-2-yloxybutan-1-amine is sourced from PubChem (CID 15181367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).