5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine

C13H19BrFNO — CID 65255804

IUPAC5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine
SMILESCC(C)(CN)CCCOc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNO/c1-13(2,9-16)6-3-7-17-12-5-4-10(15)8-11(12)14/h4-5,8H,3,6-7,9,16H2,1-2H3
InChIKeyYYCJJACPVFKBIO-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.73
Rot. Bonds6

About 5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine

5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine (PubChem CID 65255804) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is 5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine
PubChem CID65255804
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC Name5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine
SMILESCC(C)(CN)CCCOc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFNO/c1-13(2,9-16)6-3-7-17-12-5-4-10(15)8-11(12)14/h4-5,8H,3,6-7,9,16H2,1-2H3
InChIKeyYYCJJACPVFKBIO-UHFFFAOYSA-N
XLogP3.73
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.73
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

2-(2-bromo-4-fluorophenoxy)ethanamine
CID 22688771
5-(4-bromo-2-chlorophenoxy)-2,2-dimethylpentan-1-amine
CID 65255968
5-(4-bromo-3-fluorophenoxy)-2,2-dimethylpentan-1-amine
CID 65256229
4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 62450936
4-(2-bromo-4-fluorophenoxy)-2,2-dimethylbutanenitrile
CID 65253440
[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43531037
2-bromo-1-(3-ethylsulfanylpropoxy)-4-fluorobenzene
CID 115649833
5-(2,5-dichlorophenoxy)-2,2-dimethylpentan-1-amine
CID 65255805
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentan-1-amine
CID 65256212
2-bromo-4-fluoro-1-(3-methylbut-3-enoxy)benzene
CID 114472657
5-(4-chloro-2-methylphenoxy)-2,2-dimethylpentan-1-amine
CID 65255914
2-bromo-4-fluoro-1-hex-5-enoxybenzene
CID 121012667

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine?
The IUPAC name of 5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine (CID 65255804) is 5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine.
What is the SMILES notation for 5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine?
The canonical SMILES for 5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine is CC(C)(CN)CCCOc1ccc(F)cc1Br.
What is the InChIKey of 5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine?
The InChIKey is YYCJJACPVFKBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-13(2,9-16)6-3-7-17-12-5-4-10(15)8-11(12)14/h4-5,8H,3,6-7,9,16H2,1-2H3.
What are the key properties of 5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine?
5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine has a molecular weight of 304.20 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-fluorophenoxy)-2,2-dimethylpentan-1-amine is sourced from PubChem (CID 65255804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).