2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride

C12H16BrClFNO — CID 171253038

IUPAC2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
SMILESCl.N[C@H](c1c(Br)ccc(F)c1O)C1CCCC1
InChIInChI=1S/C12H15BrFNO.ClH/c13-8-5-6-9(14)12(16)10(8)11(15)7-3-1-2-4-7;/h5-7,11,16H,1-4,15H2;1H/t11-;/m0./s1
InChIKeyAPPZJKZBUDKGKB-MERQFXBCSA-N
MW324.62 g/mol
LogP3.91
Rot. Bonds2

About 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride

2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride (PubChem CID 171253038) has the molecular formula C12H16BrClFNO and a molecular weight of 324.62 g/mol. Its IUPAC name is 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
PubChem CID171253038
Molecular FormulaC12H16BrClFNO
Molecular Weight324.62 g/mol
Exact Mass323.01
IUPAC Name2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride
SMILESCl.N[C@H](c1c(Br)ccc(F)c1O)C1CCCC1
InChIInChI=1S/C12H15BrFNO.ClH/c13-8-5-6-9(14)12(16)10(8)11(15)7-3-1-2-4-7;/h5-7,11,16H,1-4,15H2;1H/t11-;/m0./s1
InChIKeyAPPZJKZBUDKGKB-MERQFXBCSA-N
XLogP3.91
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.62
LogP ≤ 53.91
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-[(S)-amino(cyclopentyl)methyl]-3,6-dibromophenol
CID 131500799
2-[(S)-amino(cyclohexyl)methyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253546
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-methoxyphenol;hydrochloride
CID 171254231
2-[(S)-amino(cyclopentyl)methyl]-6-fluoro-3-(trifluoromethyl)phenol;hydrochloride
CID 171255758
(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethanamine
CID 131561213
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855
3-[(R)-amino(cyclopentyl)methyl]-4-bromo-2-hydroxybenzonitrile
CID 171257889
2-[(R)-amino(cyclopentyl)methyl]-6-bromo-3,4-difluorophenol
CID 171257846
3-[(S)-amino(cyclobutyl)methyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254636
2-[(R)-amino(oxan-4-yl)methyl]-3,6-dibromophenol;hydrochloride
CID 171256660
2-[(S)-amino(cyclobutyl)methyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255701
6-[(R)-amino(cyclobutyl)methyl]-2-bromo-3-fluorophenol;hydrochloride
CID 171256976

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride (CID 171253038) is 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride is Cl.N[C@H](c1c(Br)ccc(F)c1O)C1CCCC1.
What is the InChIKey of 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride?
The InChIKey is APPZJKZBUDKGKB-MERQFXBCSA-N. The full InChI is InChI=1S/C12H15BrFNO.ClH/c13-8-5-6-9(14)12(16)10(8)11(15)7-3-1-2-4-7;/h5-7,11,16H,1-4,15H2;1H/t11-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride?
2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride has a molecular weight of 324.62 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclopentyl)methyl]-3-bromo-6-fluorophenol;hydrochloride is sourced from PubChem (CID 171253038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).