1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea

C16H15ClF2N2O2 — CID 17418591

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H15ClF2N2O2/c1-21(9-10-7-11(17)3-6-15(10)23-2)16(22)20-14-5-4-12(18)8-13(14)19/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyXCCCPOQOLCFFQZ-UHFFFAOYSA-N
MW340.76 g/mol
LogP4.29
Rot. Bonds4

About 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea

1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea (PubChem CID 17418591) has the molecular formula C16H15ClF2N2O2 and a molecular weight of 340.76 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea
PubChem CID17418591
Molecular FormulaC16H15ClF2N2O2
Molecular Weight340.76 g/mol
Exact Mass340.08
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea
SMILESCOc1ccc(Cl)cc1CN(C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H15ClF2N2O2/c1-21(9-10-7-11(17)3-6-15(10)23-2)16(22)20-14-5-4-12(18)8-13(14)19/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyXCCCPOQOLCFFQZ-UHFFFAOYSA-N
XLogP4.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea (CID 17418591) is 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea is COc1ccc(Cl)cc1CN(C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea?
The InChIKey is XCCCPOQOLCFFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2O2/c1-21(9-10-7-11(17)3-6-15(10)23-2)16(22)20-14-5-4-12(18)8-13(14)19/h3-8H,9H2,1-2H3,(H,20,22).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea?
1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea has a molecular weight of 340.76 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-methylurea is sourced from PubChem (CID 17418591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).