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

C10H6Cl2F6N2O3 — CID 150748942

IUPAC1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)cc1)N(Cl)Cl
InChIInChI=1S/C10H6Cl2F6N2O3/c11-20(12)8(21)19-5-1-3-6(4-2-5)22-9(14,15)7(13)23-10(16,17)18/h1-4,7H,(H,19,21)
InChIKeyJVLHGPWBHYKITM-UHFFFAOYSA-N
MW387.06 g/mol
LogP4.63
Rot. Bonds5

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

1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea (PubChem CID 150748942) has the molecular formula C10H6Cl2F6N2O3 and a molecular weight of 387.06 g/mol. Its IUPAC name is 1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea.

Molecular Properties

Compound Name1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea
PubChem CID150748942
Molecular FormulaC10H6Cl2F6N2O3
Molecular Weight387.06 g/mol
Exact Mass385.97
IUPAC Name1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)cc1)N(Cl)Cl
InChIInChI=1S/C10H6Cl2F6N2O3/c11-20(12)8(21)19-5-1-3-6(4-2-5)22-9(14,15)7(13)23-10(16,17)18/h1-4,7H,(H,19,21)
InChIKeyJVLHGPWBHYKITM-UHFFFAOYSA-N
XLogP4.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.06
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzene
CID 57288381
4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]aniline
CID 15671378
2-bromo-1-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]ethanone
CID 122360984
4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde
CID 122360982
N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride
CID 22420988
(2R)-2,3,3,3-tetrafluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2316804
(2S)-2-chloro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 2304863
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
2,6-difluoro-N-[[2-fluoro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]benzamide
CID 14823060
(E)-4-[4-(2-chloro-1,1,2-trifluoroethoxy)anilino]-4-oxobut-2-enoic acid
CID 46861363
3,3,3-trifluoro-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 174736453
2,2-dimethyl-5-[[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168598585

Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea?
The IUPAC name of 1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea (CID 150748942) is 1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea.
What is the SMILES notation for 1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea?
The canonical SMILES for 1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea is O=C(Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)cc1)N(Cl)Cl.
What is the InChIKey of 1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea?
The InChIKey is JVLHGPWBHYKITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2F6N2O3/c11-20(12)8(21)19-5-1-3-6(4-2-5)22-9(14,15)7(13)23-10(16,17)18/h1-4,7H,(H,19,21).
What are the key properties of 1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea?
1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea has a molecular weight of 387.06 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-3-[4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]urea is sourced from PubChem (CID 150748942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).