[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate

C15H9ClF6N2O4S — CID 19433252

IUPAC[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF6N2O4S/c16-12-6-3-9(7-11(12)14(17,18)19)24-13(25)23-8-1-4-10(5-2-8)28-29(26,27)15(20,21)22/h1-7H,(H2,23,24,25)
InChIKeyQZXMYNCSVKWYGP-UHFFFAOYSA-N
MW462.76 g/mol
LogP5.23
Rot. Bonds4

About [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate

[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate (PubChem CID 19433252) has the molecular formula C15H9ClF6N2O4S and a molecular weight of 462.76 g/mol. Its IUPAC name is [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
PubChem CID19433252
Molecular FormulaC15H9ClF6N2O4S
Molecular Weight462.76 g/mol
Exact Mass461.99
IUPAC Name[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate
SMILESO=C(Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF6N2O4S/c16-12-6-3-9(7-11(12)14(17,18)19)24-13(25)23-8-1-4-10(5-2-8)28-29(26,27)15(20,21)22/h1-7H,(H2,23,24,25)
InChIKeyQZXMYNCSVKWYGP-UHFFFAOYSA-N
XLogP5.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91587376
1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11510714
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
1-(5-bromofuran-2-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 108872890
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-methylbutan-2-ylamino)phenyl]urea
CID 71038616
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate (CID 19433252) is [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate is O=C(Nc1ccc(OS(=O)(=O)C(F)(F)F)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate?
The InChIKey is QZXMYNCSVKWYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF6N2O4S/c16-12-6-3-9(7-11(12)14(17,18)19)24-13(25)23-8-1-4-10(5-2-8)28-29(26,27)15(20,21)22/h1-7H,(H2,23,24,25).
What are the key properties of [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate?
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate has a molecular weight of 462.76 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 19433252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).