1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea

C13H14BrFN2O3 — CID 136571735

IUPAC1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea
SMILESCc1cc(Br)c(F)cc1NC(=O)NC1(C)CCOC1=O
InChIInChI=1S/C13H14BrFN2O3/c1-7-5-8(14)9(15)6-10(7)16-12(19)17-13(2)3-4-20-11(13)18/h5-6H,3-4H2,1-2H3,(H2,16,17,19)
InChIKeyHVICACGCWITJIT-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.72
Rot. Bonds2

About 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea

1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea (PubChem CID 136571735) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea
PubChem CID136571735
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Name1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea
SMILESCc1cc(Br)c(F)cc1NC(=O)NC1(C)CCOC1=O
InChIInChI=1S/C13H14BrFN2O3/c1-7-5-8(14)9(15)6-10(7)16-12(19)17-13(2)3-4-20-11(13)18/h5-6H,3-4H2,1-2H3,(H2,16,17,19)
InChIKeyHVICACGCWITJIT-UHFFFAOYSA-N
XLogP2.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-5-fluoro-2-methylphenyl)-3-(2-methylpropyl)urea
CID 161143801
N-(4-bromo-5-fluoro-2-methylphenyl)-3,3-difluoropyrrolidine-1-carboxamide
CID 171916601
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-N,N-dimethylpropanamide
CID 119048778
N-(4-bromo-5-fluoro-2-methylphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981313
N-(4-bromo-5-fluoro-2-methylphenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107036112
1-[[(5-bromo-4-fluoro-2-methylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107593195
2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592265
(2S)-2-amino-N-(5-bromo-4-fluoro-2-methylphenyl)propanamide
CID 107592355
N-(4-bromo-5-fluoro-2-methylphenyl)-2-(3-methylazetidin-3-yl)oxyacetamide
CID 102656627
2-bromo-N-(5-bromo-4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 107591742
N-(4-bromo-5-fluoro-2-methylphenyl)-3,5-dihydroxybenzamide
CID 104889817

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea?
The IUPAC name of 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea (CID 136571735) is 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea is Cc1cc(Br)c(F)cc1NC(=O)NC1(C)CCOC1=O.
What is the InChIKey of 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea?
The InChIKey is HVICACGCWITJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c1-7-5-8(14)9(15)6-10(7)16-12(19)17-13(2)3-4-20-11(13)18/h5-6H,3-4H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea?
1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea has a molecular weight of 345.17 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-methylphenyl)-3-(3-methyl-2-oxooxolan-3-yl)urea is sourced from PubChem (CID 136571735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).