N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide

C12H14BrF2NO — CID 51050228

IUPACN-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H14BrF2NO/c1-12(2,3)6-10(17)16-11-8(14)4-7(13)5-9(11)15/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyLBPXKGMIIGCSQQ-UHFFFAOYSA-N
MW306.15 g/mol
LogP4.10
Rot. Bonds2

About N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide

N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide (PubChem CID 51050228) has the molecular formula C12H14BrF2NO and a molecular weight of 306.15 g/mol. Its IUPAC name is N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide
PubChem CID51050228
Molecular FormulaC12H14BrF2NO
Molecular Weight306.15 g/mol
Exact Mass305.02
IUPAC NameN-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H14BrF2NO/c1-12(2,3)6-10(17)16-11-8(14)4-7(13)5-9(11)15/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyLBPXKGMIIGCSQQ-UHFFFAOYSA-N
XLogP4.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.15
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide?
The IUPAC name of N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide (CID 51050228) is N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1c(F)cc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide?
The InChIKey is LBPXKGMIIGCSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO/c1-12(2,3)6-10(17)16-11-8(14)4-7(13)5-9(11)15/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide?
N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide has a molecular weight of 306.15 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-difluorophenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 51050228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).