N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide

C14H13F3INO2 — CID 172646946

IUPACN-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NC12CC(C1)C2)c1ccc(I)cc1OCC(F)(F)F
InChIInChI=1S/C14H13F3INO2/c15-14(16,17)7-21-11-3-9(18)1-2-10(11)12(20)19-13-4-8(5-13)6-13/h1-3,8H,4-7H2,(H,19,20)
InChIKeyLLVONZYUBZPCPH-UHFFFAOYSA-N
MW411.16 g/mol
LogP3.51
Rot. Bonds4

About N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide

N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 172646946) has the molecular formula C14H13F3INO2 and a molecular weight of 411.16 g/mol. Its IUPAC name is N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide
PubChem CID172646946
Molecular FormulaC14H13F3INO2
Molecular Weight411.16 g/mol
Exact Mass410.99
IUPAC NameN-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NC12CC(C1)C2)c1ccc(I)cc1OCC(F)(F)F
InChIInChI=1S/C14H13F3INO2/c15-14(16,17)7-21-11-3-9(18)1-2-10(11)12(20)19-13-4-8(5-13)6-13/h1-3,8H,4-7H2,(H,19,20)
InChIKeyLLVONZYUBZPCPH-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide (CID 172646946) is N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide is O=C(NC12CC(C1)C2)c1ccc(I)cc1OCC(F)(F)F.
What is the InChIKey of N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is LLVONZYUBZPCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3INO2/c15-14(16,17)7-21-11-3-9(18)1-2-10(11)12(20)19-13-4-8(5-13)6-13/h1-3,8H,4-7H2,(H,19,20).
What are the key properties of N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide?
N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 411.16 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bicyclo[1.1.1]pentanyl)-4-iodo-2-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 172646946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).