N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide

C10H8BrF3N2O2 — CID 701209

IUPACN-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(NC(=O)NC(=O)C(F)(F)F)ccc1Br
InChIInChI=1S/C10H8BrF3N2O2/c1-5-4-6(2-3-7(5)11)15-9(18)16-8(17)10(12,13)14/h2-4H,1H3,(H2,15,16,17,18)
InChIKeyYHCOEYIKRVGAME-UHFFFAOYSA-N
MW325.08 g/mol
LogP2.97
Rot. Bonds1

About N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide

N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide (PubChem CID 701209) has the molecular formula C10H8BrF3N2O2 and a molecular weight of 325.08 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide
PubChem CID701209
Molecular FormulaC10H8BrF3N2O2
Molecular Weight325.08 g/mol
Exact Mass323.97
IUPAC NameN-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(NC(=O)NC(=O)C(F)(F)F)ccc1Br
InChIInChI=1S/C10H8BrF3N2O2/c1-5-4-6(2-3-7(5)11)15-9(18)16-8(17)10(12,13)14/h2-4H,1H3,(H2,15,16,17,18)
InChIKeyYHCOEYIKRVGAME-UHFFFAOYSA-N
XLogP2.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide (CID 701209) is N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide is Cc1cc(NC(=O)NC(=O)C(F)(F)F)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide?
The InChIKey is YHCOEYIKRVGAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O2/c1-5-4-6(2-3-7(5)11)15-9(18)16-8(17)10(12,13)14/h2-4H,1H3,(H2,15,16,17,18).
What are the key properties of N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide?
N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide has a molecular weight of 325.08 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)carbamoyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 701209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).