2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol

C13H15BrF3NO2 — CID 171259053

IUPAC2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol
SMILESN[C@@H](c1c(C(F)(F)F)ccc(Br)c1O)C1CCOCC1
InChIInChI=1S/C13H15BrF3NO2/c14-9-2-1-8(13(15,16)17)10(12(9)19)11(18)7-3-5-20-6-4-7/h1-2,7,11,19H,3-6,18H2/t11-/m1/s1
InChIKeyFIXRHEQFCDBQHI-LLVKDONJSA-N
MW354.17 g/mol
LogP3.60
Rot. Bonds2

About 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol

2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol (PubChem CID 171259053) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol
PubChem CID171259053
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol
SMILESN[C@@H](c1c(C(F)(F)F)ccc(Br)c1O)C1CCOCC1
InChIInChI=1S/C13H15BrF3NO2/c14-9-2-1-8(13(15,16)17)10(12(9)19)11(18)7-3-5-20-6-4-7/h1-2,7,11,19H,3-6,18H2/t11-/m1/s1
InChIKeyFIXRHEQFCDBQHI-LLVKDONJSA-N
XLogP3.60
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255701
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855
2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171259060
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol
CID 171257853
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride
CID 171256582
2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171255758
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255690
2-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol
CID 171256503
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257580
2-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol
CID 131500799
(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine;hydrochloride
CID 171249564

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol?
The IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol (CID 171259053) is 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol is N[C@@H](c1c(C(F)(F)F)ccc(Br)c1O)C1CCOCC1.
What is the InChIKey of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol?
The InChIKey is FIXRHEQFCDBQHI-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c14-9-2-1-8(13(15,16)17)10(12(9)19)11(18)7-3-5-20-6-4-7/h1-2,7,11,19H,3-6,18H2/t11-/m1/s1.
What are the key properties of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol?
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol has a molecular weight of 354.17 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol is sourced from PubChem (CID 171259053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).