N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide

C9H15BrF3NO — CID 114314459

IUPACN-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide
SMILESCCC(C)(CBr)NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H15BrF3NO/c1-3-8(2,6-10)14-7(15)4-5-9(11,12)13/h3-6H2,1-2H3,(H,14,15)
InChIKeyWJWDNZCPCSMZQX-UHFFFAOYSA-N
MW290.12 g/mol
LogP3.01
Rot. Bonds5

About N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide

N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide (PubChem CID 114314459) has the molecular formula C9H15BrF3NO and a molecular weight of 290.12 g/mol. Its IUPAC name is N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide
PubChem CID114314459
Molecular FormulaC9H15BrF3NO
Molecular Weight290.12 g/mol
Exact Mass289.03
IUPAC NameN-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide
SMILESCCC(C)(CBr)NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H15BrF3NO/c1-3-8(2,6-10)14-7(15)4-5-9(11,12)13/h3-6H2,1-2H3,(H,14,15)
InChIKeyWJWDNZCPCSMZQX-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide (CID 114314459) is N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide is CCC(C)(CBr)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide?
The InChIKey is WJWDNZCPCSMZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrF3NO/c1-3-8(2,6-10)14-7(15)4-5-9(11,12)13/h3-6H2,1-2H3,(H,14,15).
What are the key properties of N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide?
N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide has a molecular weight of 290.12 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylbutan-2-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 114314459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).