2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide

C11H17BrF3NO — CID 114327941

IUPAC2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide
SMILESCC(C)(Br)C(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H17BrF3NO/c1-10(2,12)9(17)16-8-5-3-4-7(6-8)11(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyMVDCMMCJVFOKRA-UHFFFAOYSA-N
MW316.16 g/mol
LogP3.40
Rot. Bonds2

About 2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide

2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide (PubChem CID 114327941) has the molecular formula C11H17BrF3NO and a molecular weight of 316.16 g/mol. Its IUPAC name is 2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide.

Molecular Properties

Compound Name2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide
PubChem CID114327941
Molecular FormulaC11H17BrF3NO
Molecular Weight316.16 g/mol
Exact Mass315.04
IUPAC Name2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide
SMILESCC(C)(Br)C(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H17BrF3NO/c1-10(2,12)9(17)16-8-5-3-4-7(6-8)11(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyMVDCMMCJVFOKRA-UHFFFAOYSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide?
The IUPAC name of 2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide (CID 114327941) is 2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide.
What is the SMILES notation for 2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide?
The canonical SMILES for 2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide is CC(C)(Br)C(=O)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide?
The InChIKey is MVDCMMCJVFOKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF3NO/c1-10(2,12)9(17)16-8-5-3-4-7(6-8)11(13,14)15/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide?
2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide has a molecular weight of 316.16 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-N-[3-(trifluoromethyl)cyclohexyl]propanamide is sourced from PubChem (CID 114327941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).