1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine

C11H12BrF4NO — CID 79660994

IUPAC1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine
SMILESCOc1cc(C)c(Br)cc1C(N)C(F)(F)C(F)F
InChIInChI=1S/C11H12BrF4NO/c1-5-3-8(18-2)6(4-7(5)12)9(17)11(15,16)10(13)14/h3-4,9-10H,17H2,1-2H3
InChIKeyPKBUPEKXIVOJMU-UHFFFAOYSA-N
MW330.12 g/mol
LogP3.67
Rot. Bonds4

About 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine

1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine (PubChem CID 79660994) has the molecular formula C11H12BrF4NO and a molecular weight of 330.12 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine
PubChem CID79660994
Molecular FormulaC11H12BrF4NO
Molecular Weight330.12 g/mol
Exact Mass329.00
IUPAC Name1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine
SMILESCOc1cc(C)c(Br)cc1C(N)C(F)(F)C(F)F
InChIInChI=1S/C11H12BrF4NO/c1-5-3-8(18-2)6(4-7(5)12)9(17)11(15,16)10(13)14/h3-4,9-10H,17H2,1-2H3
InChIKeyPKBUPEKXIVOJMU-UHFFFAOYSA-N
XLogP3.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.12
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 65439545
2,2,3,3-tetrafluoro-1-(2-methoxy-5-methylphenyl)propan-1-amine
CID 79660894
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanol
CID 65433362
1-(5-bromo-2-methoxy-4-methylphenyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207664
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 103394303
1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene
CID 65432991
2,2,3,3-tetrafluoro-1-(4-methoxy-2-methylphenyl)propan-1-amine
CID 79660881
(5-bromo-2-methoxy-4-methylphenyl)-cyclooctylmethanamine
CID 65440297
(5-bromo-2-methoxy-4-methylphenyl)-(3,4-dimethylphenyl)methanamine
CID 65440107
1-(5-bromo-2-methoxy-4-methylphenyl)-3,4,4-trimethylpentan-1-amine
CID 65439926
(5-bromo-2-methoxy-4-methylphenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 65440106
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312687

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine?
The IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine (CID 79660994) is 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine?
The canonical SMILES for 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine is COc1cc(C)c(Br)cc1C(N)C(F)(F)C(F)F.
What is the InChIKey of 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine?
The InChIKey is PKBUPEKXIVOJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF4NO/c1-5-3-8(18-2)6(4-7(5)12)9(17)11(15,16)10(13)14/h3-4,9-10H,17H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine?
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine has a molecular weight of 330.12 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine is sourced from PubChem (CID 79660994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).