[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea

C10H7ClF6N2O3 — CID 139595717

IUPAC[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea
SMILESNC(=O)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H7ClF6N2O3/c11-5-3-4(19-8(18)20)1-2-6(5)21-9(13,14)7(12)22-10(15,16)17/h1-3,7H,(H3,18,19,20)
InChIKeyKEVRTKYDPZZPIA-UHFFFAOYSA-N
MW352.62 g/mol
LogP3.63
Rot. Bonds5

About [3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea

[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea (PubChem CID 139595717) has the molecular formula C10H7ClF6N2O3 and a molecular weight of 352.62 g/mol. Its IUPAC name is [3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea.

Molecular Properties

Compound Name[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea
PubChem CID139595717
Molecular FormulaC10H7ClF6N2O3
Molecular Weight352.62 g/mol
Exact Mass352.00
IUPAC Name[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea
SMILESNC(=O)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H7ClF6N2O3/c11-5-3-4(19-8(18)20)1-2-6(5)21-9(13,14)7(12)22-10(15,16)17/h1-3,7H,(H3,18,19,20)
InChIKeyKEVRTKYDPZZPIA-UHFFFAOYSA-N
XLogP3.63
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.62
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea?
The IUPAC name of [3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea (CID 139595717) is [3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea.
What is the SMILES notation for [3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea?
The canonical SMILES for [3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea is NC(=O)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1.
What is the InChIKey of [3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea?
The InChIKey is KEVRTKYDPZZPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF6N2O3/c11-5-3-4(19-8(18)20)1-2-6(5)21-9(13,14)7(12)22-10(15,16)17/h1-3,7H,(H3,18,19,20).
What are the key properties of [3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea?
[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea has a molecular weight of 352.62 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea is sourced from PubChem (CID 139595717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).