4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine

C14H21BrFNO — CID 20662457

IUPAC4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine
SMILESCNCC(C)(C)CCOCc1cc(Br)ccc1F
InChIInChI=1S/C14H21BrFNO/c1-14(2,10-17-3)6-7-18-9-11-8-12(15)4-5-13(11)16/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyDMYCURJMTILIII-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.74
Rot. Bonds7

About 4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine

4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine (PubChem CID 20662457) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine
PubChem CID20662457
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine
SMILESCNCC(C)(C)CCOCc1cc(Br)ccc1F
InChIInChI=1S/C14H21BrFNO/c1-14(2,10-17-3)6-7-18-9-11-8-12(15)4-5-13(11)16/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyDMYCURJMTILIII-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 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 ≤ 53.74
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 4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine (CID 20662457) is 4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine is CNCC(C)(C)CCOCc1cc(Br)ccc1F.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine?
The InChIKey is DMYCURJMTILIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-14(2,10-17-3)6-7-18-9-11-8-12(15)4-5-13(11)16/h4-5,8,17H,6-7,9-10H2,1-3H3.
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine?
4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methoxy]-N,2,2-trimethylbutan-1-amine is sourced from PubChem (CID 20662457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).