[1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid

C12H9BrF4N2O3 — CID 139451014

IUPAC[1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2ccc(Br)c(F)c2C(F)(F)F)C1=O
InChIInChI=1S/C12H9BrF4N2O3/c13-5-1-2-7(8(9(5)14)12(15,16)17)19-4-3-6(10(19)20)18-11(21)22/h1-2,6,18H,3-4H2,(H,21,22)
InChIKeyOGSFHORUDDMSRK-UHFFFAOYSA-N
MW385.11 g/mol
LogP2.98
Rot. Bonds2

About [1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid

[1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 139451014) has the molecular formula C12H9BrF4N2O3 and a molecular weight of 385.11 g/mol. Its IUPAC name is [1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID139451014
Molecular FormulaC12H9BrF4N2O3
Molecular Weight385.11 g/mol
Exact Mass383.97
IUPAC Name[1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESO=C(O)NC1CCN(c2ccc(Br)c(F)c2C(F)(F)F)C1=O
InChIInChI=1S/C12H9BrF4N2O3/c13-5-1-2-7(8(9(5)14)12(15,16)17)19-4-3-6(10(19)20)18-11(21)22/h1-2,6,18H,3-4H2,(H,21,22)
InChIKeyOGSFHORUDDMSRK-UHFFFAOYSA-N
XLogP2.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.11
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(4-bromo-2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamic acid
CID 155415178
[1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 139451019
1-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(2,2,2-trifluoroethyl)urea
CID 95979904
1-(4-bromo-2,3-dichlorophenyl)-3-(propan-2-ylamino)pyrrolidin-2-one
CID 107794247
1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139454947
4-bromo-N-(1-methyl-2-oxopyrrolidin-3-yl)-3-(trifluoromethyl)benzamide
CID 103799877
3-[[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
CID 122065578
tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
2-amino-N-[1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 119324605
(2R)-2-methylsulfanyl-N-[(3R)-2-oxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
CID 124618540
1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 148871964
2-chloro-2,2-difluoro-N-[(3R)-1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]acetamide
CID 99697494

Frequently Asked Questions

What is the IUPAC name of [1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid (CID 139451014) is [1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid is O=C(O)NC1CCN(c2ccc(Br)c(F)c2C(F)(F)F)C1=O.
What is the InChIKey of [1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is OGSFHORUDDMSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF4N2O3/c13-5-1-2-7(8(9(5)14)12(15,16)17)19-4-3-6(10(19)20)18-11(21)22/h1-2,6,18H,3-4H2,(H,21,22).
What are the key properties of [1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid?
[1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 385.11 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 139451014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).