[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate

C18H10BrF9N2O — CID 141188498

IUPAC[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate
SMILESN#CON(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C18H10BrF9N2O/c19-15-2-1-12(16(20,21)22)5-11(15)8-30(31-9-29)7-10-3-13(17(23,24)25)6-14(4-10)18(26,27)28/h1-6H,7-8H2
InChIKeyIMNTXWIRWDEOMM-UHFFFAOYSA-N
MW521.18 g/mol
LogP6.92
Rot. Bonds5

About [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate

[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate (PubChem CID 141188498) has the molecular formula C18H10BrF9N2O and a molecular weight of 521.18 g/mol. Its IUPAC name is [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate.

Molecular Properties

Compound Name[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate
PubChem CID141188498
Molecular FormulaC18H10BrF9N2O
Molecular Weight521.18 g/mol
Exact Mass519.98
IUPAC Name[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate
SMILESN#CON(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C18H10BrF9N2O/c19-15-2-1-12(16(20,21)22)5-11(15)8-30(31-9-29)7-10-3-13(17(23,24)25)6-14(4-10)18(26,27)28/h1-6H,7-8H2
InChIKeyIMNTXWIRWDEOMM-UHFFFAOYSA-N
XLogP6.92
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.18
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate?
The IUPAC name of [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate (CID 141188498) is [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate.
What is the SMILES notation for [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate?
The canonical SMILES for [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate is N#CON(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate?
The InChIKey is IMNTXWIRWDEOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF9N2O/c19-15-2-1-12(16(20,21)22)5-11(15)8-30(31-9-29)7-10-3-13(17(23,24)25)6-14(4-10)18(26,27)28/h1-6H,7-8H2.
What are the key properties of [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate?
[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate has a molecular weight of 521.18 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]amino] cyanate is sourced from PubChem (CID 141188498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).