1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea

C10H3F11N2O5S2 — CID 87641447

IUPAC1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea
SMILESO=C(N(F)F)N(c1cccc(F)c1F)C(F)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H3F11N2O5S2/c11-4-2-1-3-5(6(4)12)22(7(24)23(20)21)10(19,29(25,26)8(13,14)15)30(27,28)9(16,17)18/h1-3H
InChIKeyNAQLKOVEUUYYRM-UHFFFAOYSA-N
MW504.26 g/mol
LogP3.41
Rot. Bonds4

About 1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea

1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea (PubChem CID 87641447) has the molecular formula C10H3F11N2O5S2 and a molecular weight of 504.26 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea
PubChem CID87641447
Molecular FormulaC10H3F11N2O5S2
Molecular Weight504.26 g/mol
Exact Mass503.93
IUPAC Name1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea
SMILESO=C(N(F)F)N(c1cccc(F)c1F)C(F)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H3F11N2O5S2/c11-4-2-1-3-5(6(4)12)22(7(24)23(20)21)10(19,29(25,26)8(13,14)15)30(27,28)9(16,17)18/h1-3H
InChIKeyNAQLKOVEUUYYRM-UHFFFAOYSA-N
XLogP3.41
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1,2,3-trifluorobenzene
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CID 103574207

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea?
The IUPAC name of 1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea (CID 87641447) is 1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea?
The canonical SMILES for 1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea is O=C(N(F)F)N(c1cccc(F)c1F)C(F)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea?
The InChIKey is NAQLKOVEUUYYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F11N2O5S2/c11-4-2-1-3-5(6(4)12)22(7(24)23(20)21)10(19,29(25,26)8(13,14)15)30(27,28)9(16,17)18/h1-3H.
What are the key properties of 1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea?
1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea has a molecular weight of 504.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3,3-difluoro-1-[fluoro-bis(trifluoromethylsulfonyl)methyl]urea is sourced from PubChem (CID 87641447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).