(1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol

C10H13BrFNO — CID 130785366

IUPAC(1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol
SMILESCC[C@H](O)[C@H](N)c1cccc(Br)c1F
InChIInChI=1S/C10H13BrFNO/c1-2-8(14)10(13)6-4-3-5-7(11)9(6)12/h3-5,8,10,14H,2,13H2,1H3/t8-,10+/m0/s1
InChIKeyNBQBCEMJPCBYPH-WCBMZHEXSA-N
MW262.12 g/mol
LogP2.36
Rot. Bonds3

About (1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol

(1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol (PubChem CID 130785366) has the molecular formula C10H13BrFNO and a molecular weight of 262.12 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol
PubChem CID130785366
Molecular FormulaC10H13BrFNO
Molecular Weight262.12 g/mol
Exact Mass261.02
IUPAC Name(1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol
SMILESCC[C@H](O)[C@H](N)c1cccc(Br)c1F
InChIInChI=1S/C10H13BrFNO/c1-2-8(14)10(13)6-4-3-5-7(11)9(6)12/h3-5,8,10,14H,2,13H2,1H3/t8-,10+/m0/s1
InChIKeyNBQBCEMJPCBYPH-WCBMZHEXSA-N
XLogP2.36
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-amine
CID 130797873
(1R)-1-(3-bromo-2-fluorophenyl)propan-1-amine
CID 131190372
1-(3-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-amine
CID 106647656
(1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol
CID 131568050
(1R,2S)-1-amino-1-(2-fluorophenyl)butan-2-ol;hydrochloride
CID 171160706
1-(3-bromo-2-fluorophenyl)butan-1-amine
CID 103692974
(2R)-2-amino-2-(3-bromo-2-fluorophenyl)ethanol
CID 66514745
(1R)-1-(3-bromo-2-fluorophenyl)-2-fluoroethanamine
CID 124707209
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
(1R,2S)-1-amino-1-naphthalen-1-ylbutan-2-ol
CID 171161126
(1R,2S)-1-amino-1-(3-fluoro-2-methoxyphenyl)butan-2-ol;hydrochloride
CID 171261502
2-(aminomethyl)-1-(3-bromo-2-fluorophenyl)pentan-1-ol
CID 107955051

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol (CID 130785366) is (1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol is CC[C@H](O)[C@H](N)c1cccc(Br)c1F.
What is the InChIKey of (1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol?
The InChIKey is NBQBCEMJPCBYPH-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H13BrFNO/c1-2-8(14)10(13)6-4-3-5-7(11)9(6)12/h3-5,8,10,14H,2,13H2,1H3/t8-,10+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol?
(1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol has a molecular weight of 262.12 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(3-bromo-2-fluorophenyl)butan-2-ol is sourced from PubChem (CID 130785366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).