N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide

C9H6BrF4NO — CID 86671687

IUPACN-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1cccc(Br)c1F)C(F)(F)F
InChIInChI=1S/C9H6BrF4NO/c10-6-3-1-2-5(7(6)11)4-15-8(16)9(12,13)14/h1-3H,4H2,(H,15,16)
InChIKeyXCPRKDKDHRURDD-UHFFFAOYSA-N
MW300.05 g/mol
LogP2.77
Rot. Bonds2

About N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide

N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 86671687) has the molecular formula C9H6BrF4NO and a molecular weight of 300.05 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
PubChem CID86671687
Molecular FormulaC9H6BrF4NO
Molecular Weight300.05 g/mol
Exact Mass298.96
IUPAC NameN-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCc1cccc(Br)c1F)C(F)(F)F
InChIInChI=1S/C9H6BrF4NO/c10-6-3-1-2-5(7(6)11)4-15-8(16)9(12,13)14/h1-3H,4H2,(H,15,16)
InChIKeyXCPRKDKDHRURDD-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.05
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide (CID 86671687) is N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide is O=C(NCc1cccc(Br)c1F)C(F)(F)F.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is XCPRKDKDHRURDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF4NO/c10-6-3-1-2-5(7(6)11)4-15-8(16)9(12,13)14/h1-3H,4H2,(H,15,16).
What are the key properties of N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide?
N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 300.05 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86671687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).