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

C14H21BrFNO — CID 62450936

IUPAC4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
SMILESCC(C)(C)NCCCCOc1ccc(F)cc1Br
InChIInChI=1S/C14H21BrFNO/c1-14(2,3)17-8-4-5-9-18-13-7-6-11(16)10-12(13)15/h6-7,10,17H,4-5,8-9H2,1-3H3
InChIKeyYPPGVTDHUXFHJY-UHFFFAOYSA-N
MW318.23 g/mol
LogP4.14
Rot. Bonds6

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

4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine (PubChem CID 62450936) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
PubChem CID62450936
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
SMILESCC(C)(C)NCCCCOc1ccc(F)cc1Br
InChIInChI=1S/C14H21BrFNO/c1-14(2,3)17-8-4-5-9-18-13-7-6-11(16)10-12(13)15/h6-7,10,17H,4-5,8-9H2,1-3H3
InChIKeyYPPGVTDHUXFHJY-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 54.14
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-propylbutan-1-amine
CID 62450934
4-(2-bromo-4-fluorophenoxy)-N-tert-butylpentan-1-amine
CID 62451485
N-[3-(2-bromo-4-fluorophenyl)propyl]-2-methylpropan-2-amine
CID 62528631
5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine
CID 65255804
4-(3-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 83234495
N-[3-(4-fluoro-2-nitrophenoxy)propyl]-2-methylpropan-2-amine
CID 62369349
2-bromo-4-fluoro-1-hex-5-enoxybenzene
CID 121012667
2-(2-bromo-4-fluorophenoxy)ethanamine
CID 22688771
N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
N-[2-(2-bromo-4-fluorophenoxy)ethyl]-2-butoxyethanamine
CID 62572554
N-tert-butyl-4-(2-methoxyphenoxy)butan-1-amine
CID 2248871

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine?
The IUPAC name of 4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine (CID 62450936) is 4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine.
What is the SMILES notation for 4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine?
The canonical SMILES for 4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine is CC(C)(C)NCCCCOc1ccc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine?
The InChIKey is YPPGVTDHUXFHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-14(2,3)17-8-4-5-9-18-13-7-6-11(16)10-12(13)15/h6-7,10,17H,4-5,8-9H2,1-3H3.
What are the key properties of 4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine?
4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 4.14, 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-butylbutan-1-amine is sourced from PubChem (CID 62450936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).