1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea

C13H16BrFN2O2 — CID 97249638

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
SMILESC[C@H]1OCC[C@@H]1NC(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O2/c1-8-12(4-5-19-8)17-13(18)16-7-9-2-3-10(14)6-11(9)15/h2-3,6,8,12H,4-5,7H2,1H3,(H2,16,17,18)/t8-,12+/m1/s1
InChIKeyQLRJMWYGERBORF-PELKAZGASA-N
MW331.19 g/mol
LogP2.56
Rot. Bonds3

About 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea

1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea (PubChem CID 97249638) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
PubChem CID97249638
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
SMILESC[C@H]1OCC[C@@H]1NC(=O)NCc1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O2/c1-8-12(4-5-19-8)17-13(18)16-7-9-2-3-10(14)6-11(9)15/h2-3,6,8,12H,4-5,7H2,1H3,(H2,16,17,18)/t8-,12+/m1/s1
InChIKeyQLRJMWYGERBORF-PELKAZGASA-N
XLogP2.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
CID 47176805
N-[(4-bromo-2-fluorophenyl)methyl]-2-[(2R)-oxolan-2-yl]acetamide
CID 95620382
2,4-dibromo-N-(2-methyloxolan-3-yl)benzamide
CID 103883477
2-[(4-bromo-2-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 43438676
N-(4-bromo-2,6-difluorophenyl)-2-methyloxolan-3-amine
CID 82717356
2-(4-bromo-2-fluorophenyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450671
1-[(3R,4R)-4-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093534
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
2-(2-bromo-4-nitrophenyl)-N-[(2R,3R)-2-methyloxolan-3-yl]acetamide
CID 97249828
N-[(4-bromo-2-fluorophenyl)methyl]-3-hydroxypropanamide
CID 124707474
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3S)-2-methyloxolan-3-yl]urea
CID 129421262
N-[(2-fluorophenyl)methyl]-3-[[(2R,3S)-2-methyloxolan-3-yl]amino]benzamide
CID 97255038

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea (CID 97249638) is 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea is C[C@H]1OCC[C@@H]1NC(=O)NCc1ccc(Br)cc1F.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea?
The InChIKey is QLRJMWYGERBORF-PELKAZGASA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-8-12(4-5-19-8)17-13(18)16-7-9-2-3-10(14)6-11(9)15/h2-3,6,8,12H,4-5,7H2,1H3,(H2,16,17,18)/t8-,12+/m1/s1.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea?
1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea has a molecular weight of 331.19 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea is sourced from PubChem (CID 97249638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).