3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide

C15H16BrClF3NO — CID 69088172

IUPAC3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide
SMILESNC(=O)CC(c1c(Cl)cc(Br)cc1C(F)(F)F)C1CCCC1
InChIInChI=1S/C15H16BrClF3NO/c16-9-5-11(15(18,19)20)14(12(17)6-9)10(7-13(21)22)8-3-1-2-4-8/h5-6,8,10H,1-4,7H2,(H2,21,22)
InChIKeyRSTMJHATYWNJFG-UHFFFAOYSA-N
MW398.65 g/mol
LogP5.27
Rot. Bonds4

About 3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide

3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide (PubChem CID 69088172) has the molecular formula C15H16BrClF3NO and a molecular weight of 398.65 g/mol. Its IUPAC name is 3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide.

Molecular Properties

Compound Name3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide
PubChem CID69088172
Molecular FormulaC15H16BrClF3NO
Molecular Weight398.65 g/mol
Exact Mass397.01
IUPAC Name3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide
SMILESNC(=O)CC(c1c(Cl)cc(Br)cc1C(F)(F)F)C1CCCC1
InChIInChI=1S/C15H16BrClF3NO/c16-9-5-11(15(18,19)20)14(12(17)6-9)10(7-13(21)22)8-3-1-2-4-8/h5-6,8,10H,1-4,7H2,(H2,21,22)
InChIKeyRSTMJHATYWNJFG-UHFFFAOYSA-N
XLogP5.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide?
The IUPAC name of 3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide (CID 69088172) is 3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide.
What is the SMILES notation for 3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide?
The canonical SMILES for 3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide is NC(=O)CC(c1c(Cl)cc(Br)cc1C(F)(F)F)C1CCCC1.
What is the InChIKey of 3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide?
The InChIKey is RSTMJHATYWNJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClF3NO/c16-9-5-11(15(18,19)20)14(12(17)6-9)10(7-13(21)22)8-3-1-2-4-8/h5-6,8,10H,1-4,7H2,(H2,21,22).
What are the key properties of 3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide?
3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide has a molecular weight of 398.65 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-chloro-6-(trifluoromethyl)phenyl]-3-cyclopentylpropanamide is sourced from PubChem (CID 69088172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).