3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine

C10H9BrF5NO — CID 107097736

IUPAC3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine
SMILESCC(N)C(Oc1cc(Br)cc(F)c1F)C(F)(F)F
InChIInChI=1S/C10H9BrF5NO/c1-4(17)9(10(14,15)16)18-7-3-5(11)2-6(12)8(7)13/h2-4,9H,17H2,1H3
InChIKeyTWHGQXSNBBXFSO-UHFFFAOYSA-N
MW334.08 g/mol
LogP3.38
Rot. Bonds3

About 3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine

3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine (PubChem CID 107097736) has the molecular formula C10H9BrF5NO and a molecular weight of 334.08 g/mol. Its IUPAC name is 3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine.

Molecular Properties

Compound Name3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine
PubChem CID107097736
Molecular FormulaC10H9BrF5NO
Molecular Weight334.08 g/mol
Exact Mass332.98
IUPAC Name3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine
SMILESCC(N)C(Oc1cc(Br)cc(F)c1F)C(F)(F)F
InChIInChI=1S/C10H9BrF5NO/c1-4(17)9(10(14,15)16)18-7-3-5(11)2-6(12)8(7)13/h2-4,9H,17H2,1H3
InChIKeyTWHGQXSNBBXFSO-UHFFFAOYSA-N
XLogP3.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.08
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine
CID 107656388
1-[4-bromo-2-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
CID 107099987
3-(3-chloro-2-fluorophenoxy)-4,4,4-trifluorobutan-2-amine
CID 116688803
2-(5-bromo-2,3-difluorophenoxy)butanimidamide
CID 107099813
4-(5-bromo-2,3-difluorophenoxy)-6-propan-2-yloxypyrimidin-5-amine
CID 107097443
1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanamine
CID 107099982
1-(5-bromo-2,3-difluorophenoxy)-1-(furan-2-yl)butan-2-amine
CID 107097759
5-bromo-1,2-difluoro-3-(3,3,3-trifluoropropoxy)benzene
CID 107098938
1-(azepan-1-yl)-2-(5-bromo-2,3-difluorophenoxy)propan-1-one
CID 107098795
N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine
CID 107101494
2-(5-bromo-2,3-difluorophenoxy)pentanehydrazide
CID 107101957
1-[2-(5-bromo-2,3-difluorophenoxy)-4-pyridinyl]ethanamine
CID 107099915

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine?
The IUPAC name of 3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine (CID 107097736) is 3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine.
What is the SMILES notation for 3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine?
The canonical SMILES for 3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine is CC(N)C(Oc1cc(Br)cc(F)c1F)C(F)(F)F.
What is the InChIKey of 3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine?
The InChIKey is TWHGQXSNBBXFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF5NO/c1-4(17)9(10(14,15)16)18-7-3-5(11)2-6(12)8(7)13/h2-4,9H,17H2,1H3.
What are the key properties of 3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine?
3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine has a molecular weight of 334.08 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine is sourced from PubChem (CID 107097736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).