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

C11H11BrF3NO — CID 18414351

IUPACN-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(Br)ccc1CCNC(=O)C(F)(F)F
InChIInChI=1S/C11H11BrF3NO/c1-7-6-9(12)3-2-8(7)4-5-16-10(17)11(13,14)15/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyBTHCPYSLRGXNTO-UHFFFAOYSA-N
MW310.11 g/mol
LogP2.98
Rot. Bonds3

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

N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 18414351) has the molecular formula C11H11BrF3NO and a molecular weight of 310.11 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID18414351
Molecular FormulaC11H11BrF3NO
Molecular Weight310.11 g/mol
Exact Mass309.00
IUPAC NameN-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide
SMILESCc1cc(Br)ccc1CCNC(=O)C(F)(F)F
InChIInChI=1S/C11H11BrF3NO/c1-7-6-9(12)3-2-8(7)4-5-16-10(17)11(13,14)15/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKeyBTHCPYSLRGXNTO-UHFFFAOYSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide (CID 18414351) is N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide is Cc1cc(Br)ccc1CCNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is BTHCPYSLRGXNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO/c1-7-6-9(12)3-2-8(7)4-5-16-10(17)11(13,14)15/h2-3,6H,4-5H2,1H3,(H,16,17).
What are the key properties of N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 310.11 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylphenyl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 18414351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).