3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol

C14H21BrFNO — CID 115135545

IUPAC3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol
SMILESCN(CCc1cc(Br)ccc1F)CC(C)(C)CO
InChIInChI=1S/C14H21BrFNO/c1-14(2,10-18)9-17(3)7-6-11-8-12(15)4-5-13(11)16/h4-5,8,18H,6-7,9-10H2,1-3H3
InChIKeyVZLMTDMTJJODIQ-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.08
Rot. Bonds6

About 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol

3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol (PubChem CID 115135545) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol
PubChem CID115135545
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC Name3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol
SMILESCN(CCc1cc(Br)ccc1F)CC(C)(C)CO
InChIInChI=1S/C14H21BrFNO/c1-14(2,10-18)9-17(3)7-6-11-8-12(15)4-5-13(11)16/h4-5,8,18H,6-7,9-10H2,1-3H3
InChIKeyVZLMTDMTJJODIQ-UHFFFAOYSA-N
XLogP3.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-fluorophenyl)-N-ethyl-N-methylethanamine
CID 115259643
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde
CID 115223440
N'-[2-(2,5-difluorophenyl)ethyl]-N',2,2-trimethylpropane-1,3-diamine
CID 115200256
3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
CID 115135034
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042482
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylacetamide
CID 115191354
2-(5-bromo-2-fluorophenyl)ethyl-methylcarbamic acid
CID 115171319
2-N-[2-(5-bromo-2-fluorophenyl)ethyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115133025
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N,N'-dimethylbutane-1,4-diamine
CID 115202214
N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-cyano-N,2-dimethylpropanamide
CID 115175246
N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine
CID 115204975

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol (CID 115135545) is 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol is CN(CCc1cc(Br)ccc1F)CC(C)(C)CO.
What is the InChIKey of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is VZLMTDMTJJODIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-14(2,10-18)9-17(3)7-6-11-8-12(15)4-5-13(11)16/h4-5,8,18H,6-7,9-10H2,1-3H3.
What are the key properties of 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol?
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol has a molecular weight of 318.23 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 115135545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).