3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea

C17H17BrClFN2O — CID 75865131

IUPAC3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea
SMILESCC(NC(=O)N(C)Cc1c(F)cccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrClFN2O/c1-11(12-6-8-13(18)9-7-12)21-17(23)22(2)10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3,(H,21,23)
InChIKeyTXTBJABAHDUTAS-UHFFFAOYSA-N
MW399.69 g/mol
LogP5.14
Rot. Bonds4

About 3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea

3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea (PubChem CID 75865131) has the molecular formula C17H17BrClFN2O and a molecular weight of 399.69 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea
PubChem CID75865131
Molecular FormulaC17H17BrClFN2O
Molecular Weight399.69 g/mol
Exact Mass398.02
IUPAC Name3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea
SMILESCC(NC(=O)N(C)Cc1c(F)cccc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrClFN2O/c1-11(12-6-8-13(18)9-7-12)21-17(23)22(2)10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3,(H,21,23)
InChIKeyTXTBJABAHDUTAS-UHFFFAOYSA-N
XLogP5.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.69
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea (CID 75865131) is 3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea is CC(NC(=O)N(C)Cc1c(F)cccc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea?
The InChIKey is TXTBJABAHDUTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClFN2O/c1-11(12-6-8-13(18)9-7-12)21-17(23)22(2)10-14-15(19)4-3-5-16(14)20/h3-9,11H,10H2,1-2H3,(H,21,23).
What are the key properties of 3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea?
3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea has a molecular weight of 399.69 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)ethyl]-1-[(2-chloro-6-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 75865131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).