3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride

C9H12BrClFNO — CID 171223095

IUPAC3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride
SMILESCl.N[C@@H](CCF)c1cc(O)ccc1Br
InChIInChI=1S/C9H11BrFNO.ClH/c10-8-2-1-6(13)5-7(8)9(12)3-4-11;/h1-2,5,9,13H,3-4,12H2;1H/t9-;/m0./s1
InChIKeyNWVPSBNMNFBLDZ-FVGYRXGTSA-N
MW284.56 g/mol
LogP2.94
Rot. Bonds3

About 3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride

3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride (PubChem CID 171223095) has the molecular formula C9H12BrClFNO and a molecular weight of 284.56 g/mol. Its IUPAC name is 3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride
PubChem CID171223095
Molecular FormulaC9H12BrClFNO
Molecular Weight284.56 g/mol
Exact Mass282.98
IUPAC Name3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride
SMILESCl.N[C@@H](CCF)c1cc(O)ccc1Br
InChIInChI=1S/C9H11BrFNO.ClH/c10-8-2-1-6(13)5-7(8)9(12)3-4-11;/h1-2,5,9,13H,3-4,12H2;1H/t9-;/m0./s1
InChIKeyNWVPSBNMNFBLDZ-FVGYRXGTSA-N
XLogP2.94
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol
CID 131075568
3-[(1S)-1-amino-2-hydroxyethyl]-4-bromophenol;hydrochloride
CID 171203542
3-[(1S)-1-aminopentyl]-4-bromophenol
CID 171223086
3-[(1R)-1-amino-2-hydroxyethyl]-4-bromophenol
CID 66515055
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanenitrile;hydrochloride
CID 171259937
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-bromophenol;hydrochloride
CID 171203537
3-[(1S)-1-amino-2,2-difluoroethyl]-4-bromophenol
CID 130988997
(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171223288
(1R)-1-(2-bromo-4-methylphenyl)-3-fluoropropan-1-amine;hydrochloride
CID 171202134
3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol
CID 131009992
4-[(1R)-1-amino-3-fluoropropyl]-2-bromophenol;hydrochloride
CID 171204287

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride?
The IUPAC name of 3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride (CID 171223095) is 3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride?
The canonical SMILES for 3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride is Cl.N[C@@H](CCF)c1cc(O)ccc1Br.
What is the InChIKey of 3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride?
The InChIKey is NWVPSBNMNFBLDZ-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H11BrFNO.ClH/c10-8-2-1-6(13)5-7(8)9(12)3-4-11;/h1-2,5,9,13H,3-4,12H2;1H/t9-;/m0./s1.
What are the key properties of 3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride?
3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride has a molecular weight of 284.56 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-3-fluoropropyl]-4-bromophenol;hydrochloride is sourced from PubChem (CID 171223095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).