N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide

C20H12F6INO2 — CID 10459906

IUPACN-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide
SMILESO=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(I)cc1
InChIInChI=1S/C20H12F6INO2/c21-19(22,23)18(30,20(24,25)26)15-10-7-11-3-1-2-4-14(11)16(15)28-17(29)12-5-8-13(27)9-6-12/h1-10,30H,(H,28,29)
InChIKeyNKOQDJNKUIVVCI-UHFFFAOYSA-N
MW539.21 g/mol
LogP6.01
Rot. Bonds3

About N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide

N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide (PubChem CID 10459906) has the molecular formula C20H12F6INO2 and a molecular weight of 539.21 g/mol. Its IUPAC name is N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide.

Molecular Properties

Compound NameN-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide
PubChem CID10459906
Molecular FormulaC20H12F6INO2
Molecular Weight539.21 g/mol
Exact Mass538.98
IUPAC NameN-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide
SMILESO=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(I)cc1
InChIInChI=1S/C20H12F6INO2/c21-19(22,23)18(30,20(24,25)26)15-10-7-11-3-1-2-4-14(11)16(15)28-17(29)12-5-8-13(27)9-6-12/h1-10,30H,(H,28,29)
InChIKeyNKOQDJNKUIVVCI-UHFFFAOYSA-N
XLogP6.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.21
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide 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 N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide?
The IUPAC name of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide (CID 10459906) is N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide.
What is the SMILES notation for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide?
The canonical SMILES for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide is O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1ccc(I)cc1.
What is the InChIKey of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide?
The InChIKey is NKOQDJNKUIVVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6INO2/c21-19(22,23)18(30,20(24,25)26)15-10-7-11-3-1-2-4-14(11)16(15)28-17(29)12-5-8-13(27)9-6-12/h1-10,30H,(H,28,29).
What are the key properties of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide?
N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide has a molecular weight of 539.21 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-iodobenzamide is sourced from PubChem (CID 10459906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).