2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride

C12H16BrClFNO2 — CID 171256855

IUPAC2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
SMILESCl.N[C@@H](c1c(F)ccc(Br)c1O)C1CCOCC1
InChIInChI=1S/C12H15BrFNO2.ClH/c13-8-1-2-9(14)10(12(8)16)11(15)7-3-5-17-6-4-7;/h1-2,7,11,16H,3-6,15H2;1H/t11-;/m1./s1
InChIKeyCKVDOZQGSQATEZ-RFVHGSKJSA-N
MW340.62 g/mol
LogP3.14
Rot. Bonds2

About 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride

2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride (PubChem CID 171256855) has the molecular formula C12H16BrClFNO2 and a molecular weight of 340.62 g/mol. Its IUPAC name is 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
PubChem CID171256855
Molecular FormulaC12H16BrClFNO2
Molecular Weight340.62 g/mol
Exact Mass339.00
IUPAC Name2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
SMILESCl.N[C@@H](c1c(F)ccc(Br)c1O)C1CCOCC1
InChIInChI=1S/C12H15BrFNO2.ClH/c13-8-1-2-9(14)10(12(8)16)11(15)7-3-5-17-6-4-7;/h1-2,7,11,16H,3-6,15H2;1H/t11-;/m1./s1
InChIKeyCKVDOZQGSQATEZ-RFVHGSKJSA-N
XLogP3.14
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.62
LogP ≤ 53.14
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-[(R)-amino(oxan-4-yl)methyl]-3,6-difluorophenol
CID 171256503
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3,4-difluorophenol
CID 171257853
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-(trifluoromethyl)phenol
CID 171259053
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-chlorophenol;hydrochloride
CID 171256582
(S)-(2-chloro-3,6-difluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171242784
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253038
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
2-[(R)-amino(oxan-4-yl)methyl]-3-bromo-6-methoxyphenol
CID 171257580
2-[(R)-amino(oxan-4-yl)methyl]-6-bromophenol;hydrochloride
CID 171247310
2-[(R)-amino(cyclopropyl)methyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257306
(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethanamine
CID 131561213

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride?
The IUPAC name of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride (CID 171256855) is 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride is Cl.N[C@@H](c1c(F)ccc(Br)c1O)C1CCOCC1.
What is the InChIKey of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride?
The InChIKey is CKVDOZQGSQATEZ-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H15BrFNO2.ClH/c13-8-1-2-9(14)10(12(8)16)11(15)7-3-5-17-6-4-7;/h1-2,7,11,16H,3-6,15H2;1H/t11-;/m1./s1.
What are the key properties of 2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride?
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride has a molecular weight of 340.62 g/mol, XLogP of 3.14, 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-fluorophenol;hydrochloride is sourced from PubChem (CID 171256855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).