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

C11H11BrF5NO — CID 65439545

IUPAC1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESCOc1cc(C)c(Br)cc1C(N)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11BrF5NO/c1-5-3-8(19-2)6(4-7(5)12)9(18)10(13,14)11(15,16)17/h3-4,9H,18H2,1-2H3
InChIKeyWVOWWRKVZWVLJT-UHFFFAOYSA-N
MW348.11 g/mol
LogP3.96
Rot. Bonds3

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

1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine (PubChem CID 65439545) has the molecular formula C11H11BrF5NO and a molecular weight of 348.11 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
PubChem CID65439545
Molecular FormulaC11H11BrF5NO
Molecular Weight348.11 g/mol
Exact Mass346.99
IUPAC Name1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
SMILESCOc1cc(C)c(Br)cc1C(N)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11BrF5NO/c1-5-3-8(19-2)6(4-7(5)12)9(18)10(13,14)11(15,16)17/h3-4,9H,18H2,1-2H3
InChIKeyWVOWWRKVZWVLJT-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.11
LogP ≤ 53.96
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

(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 171312687
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3-tetrafluoropropan-1-amine
CID 79660994
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171311975
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
(1R)-2,2,3,3,3-pentafluoro-1-(4-fluoro-2-methoxyphenyl)propan-1-amine
CID 171312588
1-bromo-5-(1-chloro-3,3,3-trifluoropropyl)-4-methoxy-2-methylbenzene
CID 65432991
2,2,3,3,3-pentafluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-amine
CID 62867617
(1R)-2,2,3,3,3-pentafluoro-1-(2-fluoro-4,5-dimethoxyphenyl)propan-1-amine
CID 171312665
(5-bromo-2-methoxy-4-methylphenyl)-cyclooctylmethanamine
CID 65440297
(5-bromo-2-methoxy-4-methylphenyl)-(3,4-dimethylphenyl)methanamine
CID 65440107

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The IUPAC name of 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine (CID 65439545) is 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The canonical SMILES for 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine is COc1cc(C)c(Br)cc1C(N)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
The InChIKey is WVOWWRKVZWVLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF5NO/c1-5-3-8(19-2)6(4-7(5)12)9(18)10(13,14)11(15,16)17/h3-4,9H,18H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine?
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,3,3,3-pentafluoropropan-1-amine has a molecular weight of 348.11 g/mol, XLogP of 3.96, 3 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)-2,2,3,3,3-pentafluoropropan-1-amine is sourced from PubChem (CID 65439545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).