N-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

C10H14BrF6NO — CID 103311035

IUPACN-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC(C)CC(CBr)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14BrF6NO/c1-5(2)3-6(4-11)18-8(19)7(9(12,13)14)10(15,16)17/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyYELNCQZIOREOKL-UHFFFAOYSA-N
MW358.12 g/mol
LogP3.65
Rot. Bonds5

About N-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide

N-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (PubChem CID 103311035) has the molecular formula C10H14BrF6NO and a molecular weight of 358.12 g/mol. Its IUPAC name is N-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
PubChem CID103311035
Molecular FormulaC10H14BrF6NO
Molecular Weight358.12 g/mol
Exact Mass357.02
IUPAC NameN-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
SMILESCC(C)CC(CBr)NC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H14BrF6NO/c1-5(2)3-6(4-11)18-8(19)7(9(12,13)14)10(15,16)17/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyYELNCQZIOREOKL-UHFFFAOYSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.12
LogP ≤ 53.65
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-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The IUPAC name of N-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide (CID 103311035) is N-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is CC(C)CC(CBr)NC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
The InChIKey is YELNCQZIOREOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF6NO/c1-5(2)3-6(4-11)18-8(19)7(9(12,13)14)10(15,16)17/h5-7H,3-4H2,1-2H3,(H,18,19).
What are the key properties of N-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide?
N-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide has a molecular weight of 358.12 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-4-methylpentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103311035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).