N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide

C9H14Br2F3NO — CID 107868108

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide
SMILESCCC(CBr)(CBr)NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H14Br2F3NO/c1-2-8(5-10,6-11)15-7(16)3-4-9(12,13)14/h2-6H2,1H3,(H,15,16)
InChIKeyMHZZUXNVVCYUDM-UHFFFAOYSA-N
MW369.02 g/mol
LogP3.38
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide (PubChem CID 107868108) has the molecular formula C9H14Br2F3NO and a molecular weight of 369.02 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide
PubChem CID107868108
Molecular FormulaC9H14Br2F3NO
Molecular Weight369.02 g/mol
Exact Mass366.94
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide
SMILESCCC(CBr)(CBr)NC(=O)CCC(F)(F)F
InChIInChI=1S/C9H14Br2F3NO/c1-2-8(5-10,6-11)15-7(16)3-4-9(12,13)14/h2-6H2,1H3,(H,15,16)
InChIKeyMHZZUXNVVCYUDM-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.02
LogP ≤ 53.38
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-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide (CID 107868108) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide is CCC(CBr)(CBr)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide?
The InChIKey is MHZZUXNVVCYUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2F3NO/c1-2-8(5-10,6-11)15-7(16)3-4-9(12,13)14/h2-6H2,1H3,(H,15,16).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4,4,4-trifluorobutanamide has a molecular weight of 369.02 g/mol, XLogP of 3.38, 6 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]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 107868108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).