2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol

C13H19BrFNO — CID 79672182

IUPAC2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO/c1-3-13(4-2,9-17)16-8-10-5-6-11(14)12(15)7-10/h5-7,16-17H,3-4,8-9H2,1-2H3
InChIKeyVHHVSCVAXPXQHG-UHFFFAOYSA-N
MW304.20 g/mol
LogP3.23
Rot. Bonds6

About 2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol

2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol (PubChem CID 79672182) has the molecular formula C13H19BrFNO and a molecular weight of 304.20 g/mol. Its IUPAC name is 2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol
PubChem CID79672182
Molecular FormulaC13H19BrFNO
Molecular Weight304.20 g/mol
Exact Mass303.06
IUPAC Name2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)NCc1ccc(Br)c(F)c1
InChIInChI=1S/C13H19BrFNO/c1-3-13(4-2,9-17)16-8-10-5-6-11(14)12(15)7-10/h5-7,16-17H,3-4,8-9H2,1-2H3
InChIKeyVHHVSCVAXPXQHG-UHFFFAOYSA-N
XLogP3.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-[(3-fluoro-4-methylphenyl)methylamino]propane-1,3-diol
CID 103880650
3-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 115702691
2-ethyl-2-[(3-fluorophenyl)methylamino]butan-1-ol
CID 62519065
2-[(2-bromo-5-chlorophenyl)methylamino]-2-ethylbutan-1-ol
CID 66160950
2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850289
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81436932
N-[(4-bromo-3-fluorophenyl)methyl]-2-cyclopropylpropan-2-amine
CID 103773729
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 81436611
2-[(3-chlorophenyl)methylamino]-2-ethylbutan-1-ol
CID 62517659
N-[(4-bromo-3-fluorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115702697
2-[(3-chloro-4-methoxyphenyl)methylamino]-2-ethylbutan-1-ol
CID 65022002
2-ethoxy-4-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]phenol
CID 62518899

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol (CID 79672182) is 2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol is CCC(CC)(CO)NCc1ccc(Br)c(F)c1.
What is the InChIKey of 2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol?
The InChIKey is VHHVSCVAXPXQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO/c1-3-13(4-2,9-17)16-8-10-5-6-11(14)12(15)7-10/h5-7,16-17H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol?
2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol has a molecular weight of 304.20 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol is sourced from PubChem (CID 79672182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).