1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea

C17H17ClF2N2O2 — CID 112977247

IUPAC1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea
SMILESCc1cc(OCCNC(=O)Nc2c(F)cccc2F)cc(C)c1Cl
InChIInChI=1S/C17H17ClF2N2O2/c1-10-8-12(9-11(2)15(10)18)24-7-6-21-17(23)22-16-13(19)4-3-5-14(16)20/h3-5,8-9H,6-7H2,1-2H3,(H2,21,22,23)
InChIKeyUNYIIKNECBHBLD-UHFFFAOYSA-N
MW354.78 g/mol
LogP4.44
Rot. Bonds5

About 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea

1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea (PubChem CID 112977247) has the molecular formula C17H17ClF2N2O2 and a molecular weight of 354.78 g/mol. Its IUPAC name is 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea
PubChem CID112977247
Molecular FormulaC17H17ClF2N2O2
Molecular Weight354.78 g/mol
Exact Mass354.09
IUPAC Name1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea
SMILESCc1cc(OCCNC(=O)Nc2c(F)cccc2F)cc(C)c1Cl
InChIInChI=1S/C17H17ClF2N2O2/c1-10-8-12(9-11(2)15(10)18)24-7-6-21-17(23)22-16-13(19)4-3-5-14(16)20/h3-5,8-9H,6-7H2,1-2H3,(H2,21,22,23)
InChIKeyUNYIIKNECBHBLD-UHFFFAOYSA-N
XLogP4.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 54.44
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

2-(4-chloro-3,5-dimethylphenoxy)-N-(2,6-difluorophenyl)acetamide
CID 112979011
1-(2,6-difluorophenyl)-3-[2-(3-ethylphenoxy)ethyl]urea
CID 112971994
1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea
CID 112977212
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-methoxybenzamide
CID 113103051
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-(4-fluorophenyl)acetamide
CID 113103060
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(pyridin-2-ylmethyl)urea
CID 112977163
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
CID 108877931
1-(2,6-difluorophenyl)-3-propylurea
CID 21161249
1-(2,3-dichlorophenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974045
1-[2-(3-bromophenoxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
CID 112971224
1-[2-(3,4-difluorophenoxy)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 112976378
1-(2,6-dimethylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]urea
CID 112973189

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea (CID 112977247) is 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea is Cc1cc(OCCNC(=O)Nc2c(F)cccc2F)cc(C)c1Cl.
What is the InChIKey of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea?
The InChIKey is UNYIIKNECBHBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2O2/c1-10-8-12(9-11(2)15(10)18)24-7-6-21-17(23)22-16-13(19)4-3-5-14(16)20/h3-5,8-9H,6-7H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea?
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea has a molecular weight of 354.78 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 112977247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).