4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine

C15H23BrFNO — CID 62451485

IUPAC4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine
SMILESCC(CCCNC(C)(C)C)Oc1ccc(F)cc1Br
InChIInChI=1S/C15H23BrFNO/c1-11(6-5-9-18-15(2,3)4)19-14-8-7-12(17)10-13(14)16/h7-8,10-11,18H,5-6,9H2,1-4H3
InChIKeyDOBDWABUEOHLHI-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.52
Rot. Bonds6

About 4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine

4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine (PubChem CID 62451485) has the molecular formula C15H23BrFNO and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine
PubChem CID62451485
Molecular FormulaC15H23BrFNO
Molecular Weight332.26 g/mol
Exact Mass331.09
IUPAC Name4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine
SMILESCC(CCCNC(C)(C)C)Oc1ccc(F)cc1Br
InChIInChI=1S/C15H23BrFNO/c1-11(6-5-9-18-15(2,3)4)19-14-8-7-12(17)10-13(14)16/h7-8,10-11,18H,5-6,9H2,1-4H3
InChIKeyDOBDWABUEOHLHI-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 54.52
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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Related Compounds

4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 62450936
N-tert-butyl-4-(2-methylphenoxy)pentan-1-amine
CID 55076647
N-tert-butyl-4-(3-fluoro-4-methylphenoxy)pentan-1-amine
CID 107170796
N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine
CID 62528631
4-(2-chloro-4-fluorophenoxy)-N-ethylpentan-1-amine
CID 55078163
N-tert-butyl-4-(2-chloro-5-methylphenoxy)pentan-1-amine
CID 62485518
N-tert-butyl-4-(5-methyl-2-propan-2-ylphenoxy)pentan-1-amine
CID 62452811
N-tert-butyl-4-(2-prop-1-enylphenoxy)pentan-1-amine
CID 76943648
N-tert-butyl-4-(3-tert-butylphenoxy)pentan-1-amine
CID 63496114
4-(2-bromo-4-methoxyphenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 104708469
4-(2-chloro-4-fluorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 62451733
N-tert-butyl-3-(2,3-dimethylphenoxy)butan-1-amine
CID 114996294

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine?
The IUPAC name of 4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine (CID 62451485) is 4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine.
What is the SMILES notation for 4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine?
The canonical SMILES for 4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine is CC(CCCNC(C)(C)C)Oc1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine?
The InChIKey is DOBDWABUEOHLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO/c1-11(6-5-9-18-15(2,3)4)19-14-8-7-12(17)10-13(14)16/h7-8,10-11,18H,5-6,9H2,1-4H3.
What are the key properties of 4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine?
4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine has a molecular weight of 332.26 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine is sourced from PubChem (CID 62451485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).