1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea

C16H16BrFN2O — CID 108898959

IUPAC1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1ccc(F)cc1)NCc1cccc(Br)c1
InChIInChI=1S/C16H16BrFN2O/c17-14-3-1-2-13(10-14)11-20-16(21)19-9-8-12-4-6-15(18)7-5-12/h1-7,10H,8-9,11H2,(H2,19,20,21)
InChIKeyFQCYGSMEWRBCEN-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.63
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea

1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea (PubChem CID 108898959) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
PubChem CID108898959
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
SMILESO=C(NCCc1ccc(F)cc1)NCc1cccc(Br)c1
InChIInChI=1S/C16H16BrFN2O/c17-14-3-1-2-13(10-14)11-20-16(21)19-9-8-12-4-6-15(18)7-5-12/h1-7,10H,8-9,11H2,(H2,19,20,21)
InChIKeyFQCYGSMEWRBCEN-UHFFFAOYSA-N
XLogP3.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromophenyl)methyl]-3-(2-phenylethyl)urea
CID 60601402
1-[2-(4-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898570
1-[(3-bromophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898814
1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
1-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)urea
CID 47172429
1-[2-(3-bromophenyl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 108901652
1-[(3-bromophenyl)methyl]-3-[(E)-2-(4-fluorophenyl)ethenyl]urea
CID 108908245
1-[2-(3-bromophenyl)ethyl]-3-[(4-ethoxyphenyl)methyl]urea
CID 108884611
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
1-[(4-chlorophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 46555601
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898606
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108898465

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea (CID 108898959) is 1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea is O=C(NCCc1ccc(F)cc1)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea?
The InChIKey is FQCYGSMEWRBCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c17-14-3-1-2-13(10-14)11-20-16(21)19-9-8-12-4-6-15(18)7-5-12/h1-7,10H,8-9,11H2,(H2,19,20,21).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea?
1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea has a molecular weight of 351.22 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-[2-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 108898959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).