3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea

C14H20BrFN2O2 — CID 71920187

IUPAC3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea
SMILESCC(O)CN(C(=O)NCc1cc(F)cc(Br)c1)C(C)C
InChIInChI=1S/C14H20BrFN2O2/c1-9(2)18(8-10(3)19)14(20)17-7-11-4-12(15)6-13(16)5-11/h4-6,9-10,19H,7-8H2,1-3H3,(H,17,20)
InChIKeyPACQUHIYFBXSGX-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.89
Rot. Bonds5

About 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea

3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea (PubChem CID 71920187) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea
PubChem CID71920187
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Name3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea
SMILESCC(O)CN(C(=O)NCc1cc(F)cc(Br)c1)C(C)C
InChIInChI=1S/C14H20BrFN2O2/c1-9(2)18(8-10(3)19)14(20)17-7-11-4-12(15)6-13(16)5-11/h4-6,9-10,19H,7-8H2,1-3H3,(H,17,20)
InChIKeyPACQUHIYFBXSGX-UHFFFAOYSA-N
XLogP2.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea (CID 71920187) is 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea is CC(O)CN(C(=O)NCc1cc(F)cc(Br)c1)C(C)C.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea?
The InChIKey is PACQUHIYFBXSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-9(2)18(8-10(3)19)14(20)17-7-11-4-12(15)6-13(16)5-11/h4-6,9-10,19H,7-8H2,1-3H3,(H,17,20).
What are the key properties of 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea?
3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea has a molecular weight of 347.23 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)methyl]-1-(2-hydroxypropyl)-1-propan-2-ylurea is sourced from PubChem (CID 71920187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).