3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide

C11H10BrF3N2O2 — CID 108537613

IUPAC3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
SMILESO=C(NCCNC(=O)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H10BrF3N2O2/c12-8-3-1-2-7(6-8)9(18)16-4-5-17-10(19)11(13,14)15/h1-3,6H,4-5H2,(H,16,18)(H,17,19)
InChIKeyURMHOFYCKZVUNB-UHFFFAOYSA-N
MW339.11 g/mol
LogP1.86
Rot. Bonds4

About 3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide

3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide (PubChem CID 108537613) has the molecular formula C11H10BrF3N2O2 and a molecular weight of 339.11 g/mol. Its IUPAC name is 3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
PubChem CID108537613
Molecular FormulaC11H10BrF3N2O2
Molecular Weight339.11 g/mol
Exact Mass337.99
IUPAC Name3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
SMILESO=C(NCCNC(=O)C(F)(F)F)c1cccc(Br)c1
InChIInChI=1S/C11H10BrF3N2O2/c12-8-3-1-2-7(6-8)9(18)16-4-5-17-10(19)11(13,14)15/h1-3,6H,4-5H2,(H,16,18)(H,17,19)
InChIKeyURMHOFYCKZVUNB-UHFFFAOYSA-N
XLogP1.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.11
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide (CID 108537613) is 3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide is O=C(NCCNC(=O)C(F)(F)F)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide?
The InChIKey is URMHOFYCKZVUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O2/c12-8-3-1-2-7(6-8)9(18)16-4-5-17-10(19)11(13,14)15/h1-3,6H,4-5H2,(H,16,18)(H,17,19).
What are the key properties of 3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide?
3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide has a molecular weight of 339.11 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide is sourced from PubChem (CID 108537613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).