5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one

C13H14BrF3N2O2 — CID 107342374

IUPAC5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNCc2ccc(OC(F)(F)F)c(Br)c2)N1
InChIInChI=1S/C13H14BrF3N2O2/c14-10-5-8(1-3-11(10)21-13(15,16)17)6-18-7-9-2-4-12(20)19-9/h1,3,5,9,18H,2,4,6-7H2,(H,19,20)
InChIKeyWMZNNWQWVLYAKV-UHFFFAOYSA-N
MW367.17 g/mol
LogP2.72
Rot. Bonds5

About 5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one

5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 107342374) has the molecular formula C13H14BrF3N2O2 and a molecular weight of 367.17 g/mol. Its IUPAC name is 5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID107342374
Molecular FormulaC13H14BrF3N2O2
Molecular Weight367.17 g/mol
Exact Mass366.02
IUPAC Name5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNCc2ccc(OC(F)(F)F)c(Br)c2)N1
InChIInChI=1S/C13H14BrF3N2O2/c14-10-5-8(1-3-11(10)21-13(15,16)17)6-18-7-9-2-4-12(20)19-9/h1,3,5,9,18H,2,4,6-7H2,(H,19,20)
InChIKeyWMZNNWQWVLYAKV-UHFFFAOYSA-N
XLogP2.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3,4-dimethoxyphenyl)methylamino]methyl]pyrrolidin-2-one
CID 60727440
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine
CID 107342553
5-[[(3-fluoro-4-methylphenyl)methylamino]methyl]pyrrolidin-2-one
CID 60727360
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380450
5-[[[4-(difluoromethyl)phenyl]methylamino]methyl]pyrrolidin-2-one
CID 115524016
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]pyrrolidin-2-one
CID 60727716
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 107342323
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine
CID 107342366
N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine
CID 107342370

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one (CID 107342374) is 5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one is O=C1CCC(CNCc2ccc(OC(F)(F)F)c(Br)c2)N1.
What is the InChIKey of 5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is WMZNNWQWVLYAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O2/c14-10-5-8(1-3-11(10)21-13(15,16)17)6-18-7-9-2-4-12(20)19-9/h1,3,5,9,18H,2,4,6-7H2,(H,19,20).
What are the key properties of 5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one?
5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 367.17 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 107342374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).