4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol

C11H12Br2F3NO2 — CID 171235129

IUPAC4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol
SMILESCOc1cc([C@@H](N)CCC(F)(F)F)c(Br)c(Br)c1O
InChIInChI=1S/C11H12Br2F3NO2/c1-19-7-4-5(8(12)9(13)10(7)18)6(17)2-3-11(14,15)16/h4,6,18H,2-3,17H2,1H3/t6-/m0/s1
InChIKeyJLOMDOMKBCNXMU-LURJTMIESA-N
MW407.02 g/mol
LogP4.27
Rot. Bonds4

About 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol

4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol (PubChem CID 171235129) has the molecular formula C11H12Br2F3NO2 and a molecular weight of 407.02 g/mol. Its IUPAC name is 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol.

Molecular Properties

Compound Name4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol
PubChem CID171235129
Molecular FormulaC11H12Br2F3NO2
Molecular Weight407.02 g/mol
Exact Mass404.92
IUPAC Name4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol
SMILESCOc1cc([C@@H](N)CCC(F)(F)F)c(Br)c(Br)c1O
InChIInChI=1S/C11H12Br2F3NO2/c1-19-7-4-5(8(12)9(13)10(7)18)6(17)2-3-11(14,15)16/h4,6,18H,2-3,17H2,1H3/t6-/m0/s1
InChIKeyJLOMDOMKBCNXMU-LURJTMIESA-N
XLogP4.27
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.02
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-amino-3-fluoropropyl]-2,3-dibromo-6-methoxyphenol
CID 171235131
4-(1-amino-3-hydroxypropyl)-2,3-dibromo-6-methoxyphenol
CID 170874488
4-[(1R)-1-amino-3,3-difluoropropyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171313994
4-[(1S)-1-amino-3-methylbutyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171235124
(1R)-4,4,4-trifluoro-1-(2,4,5-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171199538
(3R)-3-amino-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)propanenitrile
CID 131471017
4-[(1S)-1-aminobut-3-enyl]-2,3-dibromo-6-methoxyphenol;hydrochloride
CID 171235118
4-[(1S)-1-amino-2-methylbutyl]-2,3-dibromo-6-methoxyphenol
CID 171235148
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171221953
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3,5-dimethoxyphenol
CID 171202401
(1R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171200452
(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171219989

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol?
The IUPAC name of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol (CID 171235129) is 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol.
What is the SMILES notation for 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol?
The canonical SMILES for 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol is COc1cc([C@@H](N)CCC(F)(F)F)c(Br)c(Br)c1O.
What is the InChIKey of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol?
The InChIKey is JLOMDOMKBCNXMU-LURJTMIESA-N. The full InChI is InChI=1S/C11H12Br2F3NO2/c1-19-7-4-5(8(12)9(13)10(7)18)6(17)2-3-11(14,15)16/h4,6,18H,2-3,17H2,1H3/t6-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol?
4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol has a molecular weight of 407.02 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-4,4,4-trifluorobutyl]-2,3-dibromo-6-methoxyphenol is sourced from PubChem (CID 171235129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).