2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride

C10H12BrClFNO — CID 171253387

IUPAC2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride
SMILESCl.N[C@H](c1cc(Br)cc(F)c1O)C1CC1
InChIInChI=1S/C10H11BrFNO.ClH/c11-6-3-7(9(13)5-1-2-5)10(14)8(12)4-6;/h3-5,9,14H,1-2,13H2;1H/t9-;/m0./s1
InChIKeyBGFAPPWSWUTQCK-FVGYRXGTSA-N
MW296.57 g/mol
LogP3.13
Rot. Bonds2

About 2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride

2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride (PubChem CID 171253387) has the molecular formula C10H12BrClFNO and a molecular weight of 296.57 g/mol. Its IUPAC name is 2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride
PubChem CID171253387
Molecular FormulaC10H12BrClFNO
Molecular Weight296.57 g/mol
Exact Mass294.98
IUPAC Name2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride
SMILESCl.N[C@H](c1cc(Br)cc(F)c1O)C1CC1
InChIInChI=1S/C10H11BrFNO.ClH/c11-6-3-7(9(13)5-1-2-5)10(14)8(12)4-6;/h3-5,9,14H,1-2,13H2;1H/t9-;/m0./s1
InChIKeyBGFAPPWSWUTQCK-FVGYRXGTSA-N
XLogP3.13
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.57
LogP ≤ 53.13
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-[(R)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol
CID 130715689
2-[(R)-amino(cyclopentyl)methyl]-4-bromo-6-fluorophenol
CID 131256962
2-[(S)-amino(cyclopropyl)methyl]-4,6-dibromophenol;hydrochloride
CID 171217183
2-[(R)-amino(cyclopropyl)methyl]-6-fluoro-4-methylphenol;hydrochloride
CID 171257092
2-[(1R)-1-amino-2-cyclopropylethyl]-4-bromo-6-fluorophenol
CID 131559036
(S)-(4-bromo-2,6-difluorophenyl)-cyclopropylmethanamine;hydrochloride
CID 171226288
(5-bromo-2-fluorophenyl)-cyclopropylmethanamine;hydrochloride
CID 155487191
2-[(R)-amino(cyclobutyl)methyl]-4,6-dibromophenol
CID 131534565
(R)-(4-bromo-2-fluorophenyl)-cyclopropylmethanamine
CID 130968166
2-[(1S)-1-aminoethyl]-4-bromo-6-fluorophenol
CID 130713722
2-[(S)-amino(oxan-4-yl)methyl]-4,6-dibromophenol;hydrochloride
CID 171238683
3-[(R)-amino(cyclohexyl)methyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257762

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride?
The IUPAC name of 2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride (CID 171253387) is 2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride.
What is the SMILES notation for 2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride?
The canonical SMILES for 2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride is Cl.N[C@H](c1cc(Br)cc(F)c1O)C1CC1.
What is the InChIKey of 2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride?
The InChIKey is BGFAPPWSWUTQCK-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H11BrFNO.ClH/c11-6-3-7(9(13)5-1-2-5)10(14)8(12)4-6;/h3-5,9,14H,1-2,13H2;1H/t9-;/m0./s1.
What are the key properties of 2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride?
2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride has a molecular weight of 296.57 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino(cyclopropyl)methyl]-4-bromo-6-fluorophenol;hydrochloride is sourced from PubChem (CID 171253387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).