1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea

C13H16BrFN2O2 — CID 164632050

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea
SMILESO=C(NCc1ccc(F)cc1Br)N[C@H]1CCCOC1
InChIInChI=1S/C13H16BrFN2O2/c14-12-6-10(15)4-3-9(12)7-16-13(18)17-11-2-1-5-19-8-11/h3-4,6,11H,1-2,5,7-8H2,(H2,16,17,18)/t11-/m0/s1
InChIKeyNJWDGDXIIHUFIY-NSHDSACASA-N
MW331.19 g/mol
LogP2.57
Rot. Bonds3

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

1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea (PubChem CID 164632050) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea
PubChem CID164632050
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea
SMILESO=C(NCc1ccc(F)cc1Br)N[C@H]1CCCOC1
InChIInChI=1S/C13H16BrFN2O2/c14-12-6-10(15)4-3-9(12)7-16-13(18)17-11-2-1-5-19-8-11/h3-4,6,11H,1-2,5,7-8H2,(H2,16,17,18)/t11-/m0/s1
InChIKeyNJWDGDXIIHUFIY-NSHDSACASA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea (CID 164632050) is 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea is O=C(NCc1ccc(F)cc1Br)N[C@H]1CCCOC1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea?
The InChIKey is NJWDGDXIIHUFIY-NSHDSACASA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c14-12-6-10(15)4-3-9(12)7-16-13(18)17-11-2-1-5-19-8-11/h3-4,6,11H,1-2,5,7-8H2,(H2,16,17,18)/t11-/m0/s1.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea?
1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea has a molecular weight of 331.19 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-3-[(3S)-oxan-3-yl]urea is sourced from PubChem (CID 164632050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).