3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide

C20H12BrF6NO2 — CID 10074379

IUPAC3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide
SMILESO=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C20H12BrF6NO2/c21-13-6-3-5-12(10-13)17(29)28-16-14-7-2-1-4-11(14)8-9-15(16)18(30,19(22,23)24)20(25,26)27/h1-10,30H,(H,28,29)
InChIKeyTUXBUCNBYMCXKS-UHFFFAOYSA-N
MW492.21 g/mol
LogP6.17
Rot. Bonds3

About 3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide

3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide (PubChem CID 10074379) has the molecular formula C20H12BrF6NO2 and a molecular weight of 492.21 g/mol. Its IUPAC name is 3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide
PubChem CID10074379
Molecular FormulaC20H12BrF6NO2
Molecular Weight492.21 g/mol
Exact Mass491.00
IUPAC Name3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide
SMILESO=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc(Br)c1
InChIInChI=1S/C20H12BrF6NO2/c21-13-6-3-5-12(10-13)17(29)28-16-14-7-2-1-4-11(14)8-9-15(16)18(30,19(22,23)24)20(25,26)27/h1-10,30H,(H,28,29)
InChIKeyTUXBUCNBYMCXKS-UHFFFAOYSA-N
XLogP6.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.21
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide 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-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide?
The IUPAC name of 3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide (CID 10074379) is 3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide?
The canonical SMILES for 3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide is O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide?
The InChIKey is TUXBUCNBYMCXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF6NO2/c21-13-6-3-5-12(10-13)17(29)28-16-14-7-2-1-4-11(14)8-9-15(16)18(30,19(22,23)24)20(25,26)27/h1-10,30H,(H,28,29).
What are the key properties of 3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide?
3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide has a molecular weight of 492.21 g/mol, XLogP of 6.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide is sourced from PubChem (CID 10074379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).