4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one

C12H11BrClF3N2O2 — CID 168660478

IUPAC4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2c(Cl)cc(OC(F)(F)F)cc2Br)C1
InChIInChI=1S/C12H11BrClF3N2O2/c13-8-2-7(21-12(15,16)17)3-9(14)11(8)19-5-6(4-18)1-10(19)20/h2-3,6H,1,4-5,18H2
InChIKeyVUJOZFQKEZWQRZ-UHFFFAOYSA-N
MW387.58 g/mol
LogP3.31
Rot. Bonds3

About 4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one

4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one (PubChem CID 168660478) has the molecular formula C12H11BrClF3N2O2 and a molecular weight of 387.58 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
PubChem CID168660478
Molecular FormulaC12H11BrClF3N2O2
Molecular Weight387.58 g/mol
Exact Mass385.96
IUPAC Name4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2c(Cl)cc(OC(F)(F)F)cc2Br)C1
InChIInChI=1S/C12H11BrClF3N2O2/c13-8-2-7(21-12(15,16)17)3-9(14)11(8)19-5-6(4-18)1-10(19)20/h2-3,6H,1,4-5,18H2
InChIKeyVUJOZFQKEZWQRZ-UHFFFAOYSA-N
XLogP3.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.58
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168709677
4-(aminomethyl)-1-[2-bromo-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660842
4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660614
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508593
[1-(2-bromo-6-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673890
4-(aminomethyl)-1-(2-chloro-6-methoxyphenyl)pyrrolidin-2-one
CID 168659664
1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168661085
4-(aminomethyl)-1-(3,5-dichloro-2,6-difluoro-4-pyridinyl)pyrrolidin-2-one
CID 168660467
4-(aminomethyl)-1-(3-bromo-5-methoxyphenyl)pyrrolidin-2-one
CID 82860333
4-(aminomethyl)-1-(2,6-difluoro-4-iodophenyl)pyrrolidin-2-one
CID 168660507
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid
CID 168660549
[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674011

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one (CID 168660478) is 4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one is NCC1CC(=O)N(c2c(Cl)cc(OC(F)(F)F)cc2Br)C1.
What is the InChIKey of 4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is VUJOZFQKEZWQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF3N2O2/c13-8-2-7(21-12(15,16)17)3-9(14)11(8)19-5-6(4-18)1-10(19)20/h2-3,6H,1,4-5,18H2.
What are the key properties of 4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 387.58 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168660478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).