[3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide

C18H17F3N2O — CID 57210582

IUPAC[3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide
SMILESCC(CCNC#N)(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H17F3N2O/c1-17(11-12-23-13-22,14-5-3-2-4-6-14)24-16-9-7-15(8-10-16)18(19,20)21/h2-10,23H,11-12H2,1H3
InChIKeyWHSXXZLKLGBDIH-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.46
Rot. Bonds6

About [3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide

[3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide (PubChem CID 57210582) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is [3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide.

Molecular Properties

Compound Name[3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide
PubChem CID57210582
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name[3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide
SMILESCC(CCNC#N)(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H17F3N2O/c1-17(11-12-23-13-22,14-5-3-2-4-6-14)24-16-9-7-15(8-10-16)18(19,20)21/h2-10,23H,11-12H2,1H3
InChIKeyWHSXXZLKLGBDIH-UHFFFAOYSA-N
XLogP4.46
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide?
The IUPAC name of [3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide (CID 57210582) is [3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide.
What is the SMILES notation for [3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide?
The canonical SMILES for [3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide is CC(CCNC#N)(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide?
The InChIKey is WHSXXZLKLGBDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c1-17(11-12-23-13-22,14-5-3-2-4-6-14)24-16-9-7-15(8-10-16)18(19,20)21/h2-10,23H,11-12H2,1H3.
What are the key properties of [3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide?
[3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide has a molecular weight of 334.34 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenyl-3-[4-(trifluoromethyl)phenoxy]butyl]cyanamide is sourced from PubChem (CID 57210582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).