1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea

C14H11Cl2FN2O2 — CID 13102554

IUPAC1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea
SMILESCNC(=O)Nc1cc(Cl)c(F)c(Cl)c1Oc1ccccc1
InChIInChI=1S/C14H11Cl2FN2O2/c1-18-14(20)19-10-7-9(15)12(17)11(16)13(10)21-8-5-3-2-4-6-8/h2-7H,1H3,(H2,18,19,20)
InChIKeySYCWLKFXUWCGJL-UHFFFAOYSA-N
MW329.16 g/mol
LogP4.68
Rot. Bonds3

About 1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea

1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea (PubChem CID 13102554) has the molecular formula C14H11Cl2FN2O2 and a molecular weight of 329.16 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea.

Molecular Properties

Compound Name1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea
PubChem CID13102554
Molecular FormulaC14H11Cl2FN2O2
Molecular Weight329.16 g/mol
Exact Mass328.02
IUPAC Name1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea
SMILESCNC(=O)Nc1cc(Cl)c(F)c(Cl)c1Oc1ccccc1
InChIInChI=1S/C14H11Cl2FN2O2/c1-18-14(20)19-10-7-9(15)12(17)11(16)13(10)21-8-5-3-2-4-6-8/h2-7H,1H3,(H2,18,19,20)
InChIKeySYCWLKFXUWCGJL-UHFFFAOYSA-N
XLogP4.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-phenoxyphenyl)-3-methylurea
CID 139434055
1-methyl-3-(3-phenoxyphenyl)urea
CID 47127200
N-methyl-N'-(4-phenoxyphenyl)oxamide
CID 2203829
[4-(methylcarbamoyloxy)-2,3-diphenoxynaphthalen-1-yl] N-methylcarbamate
CID 14302866
3-(methylcarbamoylamino)naphthalene-2-carboxylic acid
CID 61189207
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-3-methylurea
CID 126554696
2-(5-chloro-2-phenoxyanilino)-N-(methylcarbamoyl)acetamide
CID 26526675
1,2,4,5-tetrafluoro-3,6-diphenoxybenzene
CID 679714
1-(2-bromo-3-chlorophenyl)-3-methylurea
CID 103478758
1-(2-chloro-6-fluorophenyl)-3-methylurea
CID 21161279
1-(4-bromo-2-chlorophenyl)-3-methylurea
CID 21161446
1-(5-chloro-4-methoxy-2-methylphenyl)-3-methylurea
CID 115168887

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea?
The IUPAC name of 1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea (CID 13102554) is 1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea.
What is the SMILES notation for 1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea?
The canonical SMILES for 1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea is CNC(=O)Nc1cc(Cl)c(F)c(Cl)c1Oc1ccccc1.
What is the InChIKey of 1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea?
The InChIKey is SYCWLKFXUWCGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O2/c1-18-14(20)19-10-7-9(15)12(17)11(16)13(10)21-8-5-3-2-4-6-8/h2-7H,1H3,(H2,18,19,20).
What are the key properties of 1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea?
1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea has a molecular weight of 329.16 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-fluoro-2-phenoxyphenyl)-3-methylurea is sourced from PubChem (CID 13102554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).