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

C16H16BrFN2O — CID 38945216

IUPAC1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(Br)cc1)C(=O)NCc1ccccc1F
InChIInChI=1S/C16H16BrFN2O/c1-20(11-12-6-8-14(17)9-7-12)16(21)19-10-13-4-2-3-5-15(13)18/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyIEYVJJKSRSZLCJ-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.93
Rot. Bonds4

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

1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea (PubChem CID 38945216) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea
PubChem CID38945216
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea
SMILESCN(Cc1ccc(Br)cc1)C(=O)NCc1ccccc1F
InChIInChI=1S/C16H16BrFN2O/c1-20(11-12-6-8-14(17)9-7-12)16(21)19-10-13-4-2-3-5-15(13)18/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyIEYVJJKSRSZLCJ-UHFFFAOYSA-N
XLogP3.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-bromophenyl)methyl]-3-(2,3-difluorophenyl)-1-methylurea
CID 86856279
1-benzyl-1-ethyl-3-[(2-fluorophenyl)methyl]urea
CID 38945345
N-[(2-fluorophenyl)methyl]carbamoyl bromide
CID 115193660
3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
CID 78917173
3-[[2-(diethylaminomethyl)phenyl]methyl]-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 52570254
3-N-benzyl-1-N-[(2-fluorophenyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 109054502
4-[[(4-ethoxyphenyl)methyl-methylcarbamoyl]amino]-N-[(2-fluorophenyl)methyl]benzamide
CID 55819022
N-[(4-bromophenyl)methyl]-2-chloro-3-fluoro-N-methylbenzamide
CID 79035791
1-[(4-bromophenyl)methyl]-1-methyl-3-[(1-phenylcyclopropyl)methyl]urea
CID 30303125
1-[(3-fluorophenyl)methyl]-1-methyl-3-[(2-methylphenyl)methyl]urea
CID 86916303
1-[(2-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-1-methylurea
CID 38148280
2-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 78771203

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea (CID 38945216) is 1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea is CN(Cc1ccc(Br)cc1)C(=O)NCc1ccccc1F.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea?
The InChIKey is IEYVJJKSRSZLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c1-20(11-12-6-8-14(17)9-7-12)16(21)19-10-13-4-2-3-5-15(13)18/h2-9H,10-11H2,1H3,(H,19,21).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea?
1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea has a molecular weight of 351.22 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[(2-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 38945216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).