2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride

C8H9BrCl2FNO — CID 171256337

IUPAC2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride
SMILESCl.N[C@H](CF)c1c(Cl)ccc(Br)c1O
InChIInChI=1S/C8H8BrClFNO.ClH/c9-4-1-2-5(10)7(8(4)13)6(12)3-11;/h1-2,6,13H,3,12H2;1H/t6-;/m1./s1
InChIKeyJZKYOBVFVLNZEO-FYZOBXCZSA-N
MW304.97 g/mol
LogP3.20
Rot. Bonds2

About 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride

2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride (PubChem CID 171256337) has the molecular formula C8H9BrCl2FNO and a molecular weight of 304.97 g/mol. Its IUPAC name is 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride
PubChem CID171256337
Molecular FormulaC8H9BrCl2FNO
Molecular Weight304.97 g/mol
Exact Mass302.92
IUPAC Name2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride
SMILESCl.N[C@H](CF)c1c(Cl)ccc(Br)c1O
InChIInChI=1S/C8H8BrClFNO.ClH/c9-4-1-2-5(10)7(8(4)13)6(12)3-11;/h1-2,6,13H,3,12H2;1H/t6-;/m1./s1
InChIKeyJZKYOBVFVLNZEO-FYZOBXCZSA-N
XLogP3.20
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.97
LogP ≤ 53.20
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-hydroxyethyl]-6-bromo-3-chlorophenol
CID 130950779
2-[(1S)-1-amino-2-fluoroethyl]-3,6-dibromophenol
CID 130822566
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-3-chlorophenol
CID 131117949
2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-chlorophenol
CID 131332411
2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-fluorophenol
CID 130934021
2-[(R)-amino(cyclopropyl)methyl]-6-bromo-3-chlorophenol;hydrochloride
CID 171256340
(1S)-1-(3,6-dichloro-2-fluorophenyl)-2-fluoroethanamine;hydrochloride
CID 171215618
6-(1-amino-2-fluoroethyl)-2-bromo-3-chlorophenol
CID 131093400
2-[(S)-amino-[4-(trifluoromethoxy)phenyl]methyl]-6-bromo-3-chlorophenol;hydrochloride
CID 171253007
2-[(1S)-1-amino-2-fluoroethyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258755
3-chloro-2-[(1R)-1,2-diaminoethyl]-6-fluorophenol
CID 131010003
2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride
CID 171253320

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride (CID 171256337) is 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride is Cl.N[C@H](CF)c1c(Cl)ccc(Br)c1O.
What is the InChIKey of 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride?
The InChIKey is JZKYOBVFVLNZEO-FYZOBXCZSA-N. The full InChI is InChI=1S/C8H8BrClFNO.ClH/c9-4-1-2-5(10)7(8(4)13)6(12)3-11;/h1-2,6,13H,3,12H2;1H/t6-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride?
2-[(1S)-1-amino-2-fluoroethyl]-6-bromo-3-chlorophenol;hydrochloride has a molecular weight of 304.97 g/mol, XLogP of 3.20, 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-chlorophenol;hydrochloride is sourced from PubChem (CID 171256337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).