3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol

C12H17BrFNO — CID 115866672

IUPAC3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNO/c1-8(16)12(2,3)15-7-9-4-5-11(14)10(13)6-9/h4-6,8,15-16H,7H2,1-3H3
InChIKeyBELLLXIINHAARI-UHFFFAOYSA-N
MW290.18 g/mol
LogP2.84
Rot. Bonds4

About 3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol

3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol (PubChem CID 115866672) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol
PubChem CID115866672
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC Name3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C12H17BrFNO/c1-8(16)12(2,3)15-7-9-4-5-11(14)10(13)6-9/h4-6,8,15-16H,7H2,1-3H3
InChIKeyBELLLXIINHAARI-UHFFFAOYSA-N
XLogP2.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[[(3-hydroxy-2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700498
3-[(2-bromo-5-fluorophenyl)methylamino]-3-methylbutan-2-ol
CID 115866772
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
4-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylpentanoic acid
CID 174605975
2-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124785
N-[(3-bromo-4-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 43371868
1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 107859065
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103698815
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
2-[(3-bromo-4-fluorophenyl)methyl]-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 83150984
2-[(3-bromo-4-fluorophenyl)methylamino]-4-methylpentan-1-ol
CID 61246252

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol (CID 115866672) is 3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol is CC(O)C(C)(C)NCc1ccc(F)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol?
The InChIKey is BELLLXIINHAARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-8(16)12(2,3)15-7-9-4-5-11(14)10(13)6-9/h4-6,8,15-16H,7H2,1-3H3.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol?
3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol has a molecular weight of 290.18 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 115866672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).