1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea

C14H20BrFN2O2 — CID 47186567

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C14H20BrFN2O2/c1-10(2)20-7-3-6-17-14(19)18-9-11-8-12(15)4-5-13(11)16/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,17,18,19)
InChIKeyJVCKLBVNWNYVTH-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.20
Rot. Bonds7

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea

1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea (PubChem CID 47186567) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
PubChem CID47186567
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C14H20BrFN2O2/c1-10(2)20-7-3-6-17-14(19)18-9-11-8-12(15)4-5-13(11)16/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,17,18,19)
InChIKeyJVCKLBVNWNYVTH-UHFFFAOYSA-N
XLogP3.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-Bromophenyl)methyl]-3-(oxolan-3-ylmethyl)urea
CID 72139517
US20240262804, Example 158
CID 172430305
N-[(5-bromo-2-fluorophenyl)-(2-methylpropanoylamino)methyl]-2-methylpropanamide
CID 2495387
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-N-(2-methoxyethylcarbamoyl)acetamide
CID 47057317
1-[(4-Bromo-2-fluorophenyl)methyl]-3-prop-2-enylurea
CID 56787592
1-[(4-Bromo-2-fluorophenyl)methyl]-3-(2-ethoxyethyl)urea
CID 56787624
3-[(3-Bromo-5-fluorophenyl)methyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 71879456
N-[(4-bromo-2-fluorophenyl)methyl]-2-methylmorpholine-4-carboxamide
CID 72137157
1-[(3-Bromo-5-fluorophenyl)methyl]-3-[1-(2-hydroxyethyl)cyclobutyl]urea
CID 84587604
3-[(3-Bromo-5-fluorophenyl)methyl]-1-(2-ethoxyethyl)-1-methylurea
CID 84595632
3-[(4-Bromo-3-fluorophenyl)methyl]-1-methyl-1-prop-2-enylurea
CID 91661468
1-[(4-bromo-2-fluorophenyl)methyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 96516453

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea (CID 47186567) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea is CC(C)OCCCNC(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
The InChIKey is JVCKLBVNWNYVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-10(2)20-7-3-6-17-14(19)18-9-11-8-12(15)4-5-13(11)16/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea has a molecular weight of 347.23 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-propan-2-yloxypropyl)urea is sourced from PubChem (CID 47186567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).