2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol

C8H8BrF2NO — CID 130934021

IUPAC2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol
SMILESN[C@H](CF)c1c(F)ccc(Br)c1O
InChIInChI=1S/C8H8BrF2NO/c9-4-1-2-5(11)7(8(4)13)6(12)3-10/h1-2,6,13H,3,12H2/t6-/m1/s1
InChIKeySGWDAYCQDYMLFY-ZCFIWIBFSA-N
MW252.06 g/mol
LogP2.26
Rot. Bonds2

About 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol

2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol (PubChem CID 130934021) has the molecular formula C8H8BrF2NO and a molecular weight of 252.06 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol
PubChem CID130934021
Molecular FormulaC8H8BrF2NO
Molecular Weight252.06 g/mol
Exact Mass250.98
IUPAC Name2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol
SMILESN[C@H](CF)c1c(F)ccc(Br)c1O
InChIInChI=1S/C8H8BrF2NO/c9-4-1-2-5(11)7(8(4)13)6(12)3-10/h1-2,6,13H,3,12H2/t6-/m1/s1
InChIKeySGWDAYCQDYMLFY-ZCFIWIBFSA-N
XLogP2.26
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2-fluoroethyl]-3,6-dibromophenol
CID 130822566
2-[(1R)-1-amino-3-methylbutyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256863
2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride
CID 171256337
2-(3-amino-1-hydroxypropyl)-6-bromo-3-fluorophenol
CID 84711168
2-(4-aminobutan-2-yl)-6-bromo-3-fluorophenol
CID 117409448
(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethanamine
CID 124707711
2-[(S)-amino(thiophen-2-yl)methyl]-6-bromo-3-fluorophenol
CID 131523204
2-[(1S)-1-aminopropyl]-3,6-difluorophenol
CID 131195771
2-[(1S)-1-amino-3-hydroxypropyl]-3-bromo-6-fluorophenol;hydrochloride
CID 171253035
2-[(1R)-1-aminobutyl]-3-bromo-6-fluorophenol
CID 130647359
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol?
The IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol (CID 130934021) is 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol.
What is the SMILES notation for 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol?
The canonical SMILES for 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol is N[C@H](CF)c1c(F)ccc(Br)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol?
The InChIKey is SGWDAYCQDYMLFY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H8BrF2NO/c9-4-1-2-5(11)7(8(4)13)6(12)3-10/h1-2,6,13H,3,12H2/t6-/m1/s1.
What are the key properties of 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol?
2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol has a molecular weight of 252.06 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol is sourced from PubChem (CID 130934021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).