1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea

C17H17BrClFN2O2 — CID 108882522

IUPAC1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)NCc1ccc(F)cc1
InChIInChI=1S/C17H17BrClFN2O2/c18-13-4-7-16(15(19)10-13)24-9-1-8-21-17(23)22-11-12-2-5-14(20)6-3-12/h2-7,10H,1,8-9,11H2,(H2,21,22,23)
InChIKeyLJWYRKCPFGYVEO-UHFFFAOYSA-N
MW415.69 g/mol
LogP4.51
Rot. Bonds7

About 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea

1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 108882522) has the molecular formula C17H17BrClFN2O2 and a molecular weight of 415.69 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID108882522
Molecular FormulaC17H17BrClFN2O2
Molecular Weight415.69 g/mol
Exact Mass414.01
IUPAC Name1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea
SMILESO=C(NCCCOc1ccc(Br)cc1Cl)NCc1ccc(F)cc1
InChIInChI=1S/C17H17BrClFN2O2/c18-13-4-7-16(15(19)10-13)24-9-1-8-21-17(23)22-11-12-2-5-14(20)6-3-12/h2-7,10H,1,8-9,11H2,(H2,21,22,23)
InChIKeyLJWYRKCPFGYVEO-UHFFFAOYSA-N
XLogP4.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.69
LogP ≤ 54.51
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-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 108882550
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 112976989
N-[2-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]ethyl]acetamide
CID 108882534
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
1-[3-(2-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]urea
CID 108883382
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108882472
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-pyridin-2-ylurea
CID 108882467
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(3-chlorophenyl)urea
CID 108882394
4-[3-(4-bromo-2-chlorophenoxy)propylcarbamoylamino]benzoic acid
CID 108882294
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)urea
CID 108882401
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-(4-propan-2-ylphenyl)urea
CID 108882287

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea (CID 108882522) is 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea is O=C(NCCCOc1ccc(Br)cc1Cl)NCc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is LJWYRKCPFGYVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClFN2O2/c18-13-4-7-16(15(19)10-13)24-9-1-8-21-17(23)22-11-12-2-5-14(20)6-3-12/h2-7,10H,1,8-9,11H2,(H2,21,22,23).
What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea?
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 415.69 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 108882522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).