N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide

C13H17BrFNO2 — CID 138045935

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide
SMILESCN(Cc1ccc(Br)c(F)c1)C(=O)C(C)(C)CO
InChIInChI=1S/C13H17BrFNO2/c1-13(2,8-17)12(18)16(3)7-9-4-5-10(14)11(15)6-9/h4-6,17H,7-8H2,1-3H3
InChIKeySZENAKWNWKJYOP-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.57
Rot. Bonds4

About N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide

N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide (PubChem CID 138045935) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide
PubChem CID138045935
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide
SMILESCN(Cc1ccc(Br)c(F)c1)C(=O)C(C)(C)CO
InChIInChI=1S/C13H17BrFNO2/c1-13(2,8-17)12(18)16(3)7-9-4-5-10(14)11(15)6-9/h4-6,17H,7-8H2,1-3H3
InChIKeySZENAKWNWKJYOP-UHFFFAOYSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 81441486
4-amino-N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 114285595
N-[(4-bromo-3-fluorophenyl)methyl]-N-methylethanamine
CID 130683573
N-[(3,4-difluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139161
N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 81436013
4-[(4-bromophenyl)methyl-methylamino]-3,3-dimethyl-4-oxobutanoic acid
CID 115164853
1-bromo-4-(2,2-dimethylpropyl)-2-fluorobenzene
CID 168841969
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154702
2-[(4-bromo-3-fluorophenyl)methylamino]-2-ethylbutan-1-ol
CID 79672182
N-[(4-bromo-3-fluorophenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 81437225
2-amino-N-[(3-bromophenyl)methyl]-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79804996
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide (CID 138045935) is N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide is CN(Cc1ccc(Br)c(F)c1)C(=O)C(C)(C)CO.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide?
The InChIKey is SZENAKWNWKJYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-13(2,8-17)12(18)16(3)7-9-4-5-10(14)11(15)6-9/h4-6,17H,7-8H2,1-3H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide?
N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide has a molecular weight of 318.19 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide is sourced from PubChem (CID 138045935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).