3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one

C18H21BrF3NO — CID 66621853

IUPAC3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
SMILESO=C1C(Cc2ccc(Br)cc2C(F)(F)F)CCN1C1CCCCC1
InChIInChI=1S/C18H21BrF3NO/c19-14-7-6-12(16(11-14)18(20,21)22)10-13-8-9-23(17(13)24)15-4-2-1-3-5-15/h6-7,11,13,15H,1-5,8-10H2
InChIKeyBGZFOJBIAIGKPK-UHFFFAOYSA-N
MW404.27 g/mol
LogP5.19
Rot. Bonds3

About 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one

3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one (PubChem CID 66621853) has the molecular formula C18H21BrF3NO and a molecular weight of 404.27 g/mol. Its IUPAC name is 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
PubChem CID66621853
Molecular FormulaC18H21BrF3NO
Molecular Weight404.27 g/mol
Exact Mass403.08
IUPAC Name3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
SMILESO=C1C(Cc2ccc(Br)cc2C(F)(F)F)CCN1C1CCCCC1
InChIInChI=1S/C18H21BrF3NO/c19-14-7-6-12(16(11-14)18(20,21)22)10-13-8-9-23(17(13)24)15-4-2-1-3-5-15/h6-7,11,13,15H,1-5,8-10H2
InChIKeyBGZFOJBIAIGKPK-UHFFFAOYSA-N
XLogP5.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The IUPAC name of 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one (CID 66621853) is 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one.
What is the SMILES notation for 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The canonical SMILES for 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one is O=C1C(Cc2ccc(Br)cc2C(F)(F)F)CCN1C1CCCCC1.
What is the InChIKey of 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
The InChIKey is BGZFOJBIAIGKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF3NO/c19-14-7-6-12(16(11-14)18(20,21)22)10-13-8-9-23(17(13)24)15-4-2-1-3-5-15/h6-7,11,13,15H,1-5,8-10H2.
What are the key properties of 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one?
3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one has a molecular weight of 404.27 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one is sourced from PubChem (CID 66621853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).