N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide

C8H12Br2F3NO — CID 107868085

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide
SMILESCCC(CBr)(CBr)NC(=O)CC(F)(F)F
InChIInChI=1S/C8H12Br2F3NO/c1-2-7(4-9,5-10)14-6(15)3-8(11,12)13/h2-5H2,1H3,(H,14,15)
InChIKeyXDYDHHHNHZYLGL-UHFFFAOYSA-N
MW354.99 g/mol
LogP2.99
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide (PubChem CID 107868085) has the molecular formula C8H12Br2F3NO and a molecular weight of 354.99 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide
PubChem CID107868085
Molecular FormulaC8H12Br2F3NO
Molecular Weight354.99 g/mol
Exact Mass352.92
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide
SMILESCCC(CBr)(CBr)NC(=O)CC(F)(F)F
InChIInChI=1S/C8H12Br2F3NO/c1-2-7(4-9,5-10)14-6(15)3-8(11,12)13/h2-5H2,1H3,(H,14,15)
InChIKeyXDYDHHHNHZYLGL-UHFFFAOYSA-N
XLogP2.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.99
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,2-dimethylpropanamide
CID 107867920
N-(1-chloro-2-methylbutan-2-yl)-3,3,3-trifluoropropanamide
CID 114303828
N-[3-(bromomethyl)pentan-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604183
3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid
CID 120532468
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(oxolan-2-yl)acetamide
CID 107868161
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(3-bromophenyl)acetamide
CID 114010943
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbutanamide
CID 114315218
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 107868078
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide
CID 107868236
N-[3-(hydroxymethyl)pentan-3-yl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 79261786
N-[3-(bromomethyl)pentan-3-yl]cyclopentanecarboxamide
CID 114315142
3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-3-methylbutanamide
CID 64676838

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide (CID 107868085) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide is CCC(CBr)(CBr)NC(=O)CC(F)(F)F.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide?
The InChIKey is XDYDHHHNHZYLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2F3NO/c1-2-7(4-9,5-10)14-6(15)3-8(11,12)13/h2-5H2,1H3,(H,14,15).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide has a molecular weight of 354.99 g/mol, XLogP of 2.99, 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-(bromomethyl)butan-2-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 107868085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).