N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide

C9H13BrF3NO2 — CID 104701362

IUPACN-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide
SMILESCCCC(CNC(=O)C(F)(F)F)C(=O)CBr
InChIInChI=1S/C9H13BrF3NO2/c1-2-3-6(7(15)4-10)5-14-8(16)9(11,12)13/h6H,2-5H2,1H3,(H,14,16)
InChIKeyLQISAOLZLZHCPN-UHFFFAOYSA-N
MW304.11 g/mol
LogP2.05
Rot. Bonds6

About N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide

N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide (PubChem CID 104701362) has the molecular formula C9H13BrF3NO2 and a molecular weight of 304.11 g/mol. Its IUPAC name is N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide
PubChem CID104701362
Molecular FormulaC9H13BrF3NO2
Molecular Weight304.11 g/mol
Exact Mass303.01
IUPAC NameN-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide
SMILESCCCC(CNC(=O)C(F)(F)F)C(=O)CBr
InChIInChI=1S/C9H13BrF3NO2/c1-2-3-6(7(15)4-10)5-14-8(16)9(11,12)13/h6H,2-5H2,1H3,(H,14,16)
InChIKeyLQISAOLZLZHCPN-UHFFFAOYSA-N
XLogP2.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
CID 104701210
2-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoic acid;hydrochloride
CID 174636896
N-ethyl-2,2,2-trifluoroacetamide
CID 581108
N-(1-bromo-5-methylsulfonyl-2-oxopentan-3-yl)-2,2,2-trifluoroacetamide
CID 104700639
2,2,2-trifluoro-N-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 7038847
2,2,2-trifluoro-N-[(2S)-3-hydroxy-2-methylpropyl]acetamide
CID 130006525
2-[[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]methyl]pentanoic acid
CID 103309212
N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)-2,2,2-trifluoroacetamide
CID 104701877
2,2,2-trifluoro-N-(4-hydroxy-2-methylpentyl)acetamide
CID 130901653
2-bromo-N-[2-(2-hydroxyethyl)pentyl]-2-methylpropanamide
CID 106114985
2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid
CID 79811364
1-[(2,2,2-trifluoroacetyl)amino]propane-2-sulfonyl chloride
CID 84707964

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide (CID 104701362) is N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide is CCCC(CNC(=O)C(F)(F)F)C(=O)CBr.
What is the InChIKey of N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide?
The InChIKey is LQISAOLZLZHCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3NO2/c1-2-3-6(7(15)4-10)5-14-8(16)9(11,12)13/h6H,2-5H2,1H3,(H,14,16).
What are the key properties of N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide?
N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide has a molecular weight of 304.11 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoacetyl)pentyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 104701362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).