5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine

C14H21BrFNO — CID 57053808

IUPAC5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine
SMILESCC(C)(CCCCN)OCc1cc(Br)ccc1F
InChIInChI=1S/C14H21BrFNO/c1-14(2,7-3-4-8-17)18-10-11-9-12(15)5-6-13(11)16/h5-6,9H,3-4,7-8,10,17H2,1-2H3
InChIKeyUEAZEEHWUBEKQK-UHFFFAOYSA-N
MW318.23 g/mol
LogP4.01
Rot. Bonds7

About 5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine

5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine (PubChem CID 57053808) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine.

Molecular Properties

Compound Name5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine
PubChem CID57053808
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine
SMILESCC(C)(CCCCN)OCc1cc(Br)ccc1F
InChIInChI=1S/C14H21BrFNO/c1-14(2,7-3-4-8-17)18-10-11-9-12(15)5-6-13(11)16/h5-6,9H,3-4,7-8,10,17H2,1-2H3
InChIKeyUEAZEEHWUBEKQK-UHFFFAOYSA-N
XLogP4.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 54.01
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 5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine?
The IUPAC name of 5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine (CID 57053808) is 5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine.
What is the SMILES notation for 5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine?
The canonical SMILES for 5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine is CC(C)(CCCCN)OCc1cc(Br)ccc1F.
What is the InChIKey of 5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine?
The InChIKey is UEAZEEHWUBEKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-14(2,7-3-4-8-17)18-10-11-9-12(15)5-6-13(11)16/h5-6,9H,3-4,7-8,10,17H2,1-2H3.
What are the key properties of 5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine?
5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-fluorophenyl)methoxy]-5-methylhexan-1-amine is sourced from PubChem (CID 57053808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).