N-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide

C12H15BrFNO — CID 670155

IUPACN-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO/c1-12(2,3)7-11(16)15-10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyJDUPRLSFGXRZQV-UHFFFAOYSA-N
MW288.16 g/mol
LogP3.96
Rot. Bonds2

About N-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide

N-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide (PubChem CID 670155) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide
PubChem CID670155
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO/c1-12(2,3)7-11(16)15-10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyJDUPRLSFGXRZQV-UHFFFAOYSA-N
XLogP3.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 53.96
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-fluorophenyl)-3,3-dimethylbutanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide (CID 670155) is N-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide?
The InChIKey is JDUPRLSFGXRZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-12(2,3)7-11(16)15-10-5-4-8(13)6-9(10)14/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of N-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide?
N-(4-bromo-2-fluorophenyl)-3,3-dimethylbutanamide has a molecular weight of 288.16 g/mol, XLogP of 3.96, 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-fluorophenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 670155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).