[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea

C14H11F3N2O3S — CID 11695867

IUPAC[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3N2O3S/c15-14(16,17)23(21,22)12-7-3-10(4-8-12)9-1-5-11(6-2-9)19-13(18)20/h1-8H,(H3,18,19,20)
InChIKeyISQOEHFLTNIEGX-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.14
Rot. Bonds3

About [4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea

[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea (PubChem CID 11695867) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is [4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea.

Molecular Properties

Compound Name[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea
PubChem CID11695867
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Name[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3N2O3S/c15-14(16,17)23(21,22)12-7-3-10(4-8-12)9-1-5-11(6-2-9)19-13(18)20/h1-8H,(H3,18,19,20)
InChIKeyISQOEHFLTNIEGX-UHFFFAOYSA-N
XLogP3.14
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea?
The IUPAC name of [4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea (CID 11695867) is [4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea.
What is the SMILES notation for [4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea?
The canonical SMILES for [4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea is NC(=O)Nc1ccc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea?
The InChIKey is ISQOEHFLTNIEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c15-14(16,17)23(21,22)12-7-3-10(4-8-12)9-1-5-11(6-2-9)19-13(18)20/h1-8H,(H3,18,19,20).
What are the key properties of [4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea?
[4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea has a molecular weight of 344.31 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethylsulfonyl)phenyl]phenyl]urea is sourced from PubChem (CID 11695867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).