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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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).