4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine

C12H15BrF3NO — CID 106943969

IUPAC4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine
SMILESCOCC(F)(CCCN)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H15BrF3NO/c1-18-7-12(16,5-2-6-17)10-9(14)4-3-8(13)11(10)15/h3-4H,2,5-7,17H2,1H3
InChIKeyNEYNROTUSZTUSO-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.28
Rot. Bonds6

About 4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine

4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine (PubChem CID 106943969) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine.

Molecular Properties

Compound Name4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine
PubChem CID106943969
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine
SMILESCOCC(F)(CCCN)c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H15BrF3NO/c1-18-7-12(16,5-2-6-17)10-9(14)4-3-8(13)11(10)15/h3-4H,2,5-7,17H2,1H3
InChIKeyNEYNROTUSZTUSO-UHFFFAOYSA-N
XLogP3.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-4-(4-fluorophenyl)-5-methoxypentan-1-amine
CID 103392579
4-fluoro-5-methoxy-4-[4-(trifluoromethyl)-3-pyridinyl]pentan-1-amine
CID 103392506
3-amino-2-(3-bromo-2,6-difluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 106943453
4-fluoro-5-methoxy-4-thiophen-2-ylpentan-1-amine
CID 103392463
4-(3-bromo-2,6-difluorophenyl)heptan-4-ol
CID 106941520
2-(3-bromo-2,6-difluorophenyl)-2-fluoro-2-phenylethanamine
CID 106943960
5-amino-1-(2-bromo-5-fluorophenyl)-2-(methoxymethyl)pentan-2-ol
CID 103391559
4-fluoro-5-methoxy-4-(2-methoxy-3,4-dimethylphenyl)pentan-1-amine
CID 103434758
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-2-methylpropan-2-ol
CID 106265143
1-bromo-2,4-difluoro-3-methoxybenzene
CID 18371109
4-(2-ethylpyrazol-3-yl)-4-fluoro-5-methoxypentan-1-amine
CID 103392371
3-(3-bromo-2,6-difluorophenyl)-2-methylpentan-3-amine
CID 106941584

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine?
The IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine (CID 106943969) is 4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine.
What is the SMILES notation for 4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine?
The canonical SMILES for 4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine is COCC(F)(CCCN)c1c(F)ccc(Br)c1F.
What is the InChIKey of 4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine?
The InChIKey is NEYNROTUSZTUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-18-7-12(16,5-2-6-17)10-9(14)4-3-8(13)11(10)15/h3-4H,2,5-7,17H2,1H3.
What are the key properties of 4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine?
4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine has a molecular weight of 326.16 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,6-difluorophenyl)-4-fluoro-5-methoxypentan-1-amine is sourced from PubChem (CID 106943969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).