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

C18H10BrF9N2 — CID 58966526

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]cyanamide
SMILESN#CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C18H10BrF9N2/c19-15-2-1-12(16(20,21)22)5-11(15)8-30(9-29)7-10-3-13(17(23,24)25)6-14(4-10)18(26,27)28/h1-6H,7-8H2
InChIKeyWXEXVITWIZJVMV-UHFFFAOYSA-N
MW505.18 g/mol
LogP6.99
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]cyanamide (PubChem CID 58966526) has the molecular formula C18H10BrF9N2 and a molecular weight of 505.18 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]cyanamide.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]cyanamide
PubChem CID58966526
Molecular FormulaC18H10BrF9N2
Molecular Weight505.18 g/mol
Exact Mass503.99
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]cyanamide
SMILESN#CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C18H10BrF9N2/c19-15-2-1-12(16(20,21)22)5-11(15)8-30(9-29)7-10-3-13(17(23,24)25)6-14(4-10)18(26,27)28/h1-6H,7-8H2
InChIKeyWXEXVITWIZJVMV-UHFFFAOYSA-N
XLogP6.99
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.18
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]cyanamide?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]cyanamide (CID 58966526) is [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]cyanamide.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]cyanamide?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]cyanamide is N#CN(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]cyanamide?
The InChIKey is WXEXVITWIZJVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF9N2/c19-15-2-1-12(16(20,21)22)5-11(15)8-30(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]cyanamide?
[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]cyanamide has a molecular weight of 505.18 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]cyanamide is sourced from PubChem (CID 58966526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).