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

C20H12ClF6NO2 — CID 10433766

IUPAC4-chloro-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)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClF6NO2/c21-13-8-5-12(6-9-13)17(29)28-16-14-4-2-1-3-11(14)7-10-15(16)18(30,19(22,23)24)20(25,26)27/h1-10,30H,(H,28,29)
InChIKeyWTTVVKWEIRRULU-UHFFFAOYSA-N
MW447.76 g/mol
LogP6.06
Rot. Bonds3

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

4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide (PubChem CID 10433766) has the molecular formula C20H12ClF6NO2 and a molecular weight of 447.76 g/mol. Its IUPAC name is 4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide
PubChem CID10433766
Molecular FormulaC20H12ClF6NO2
Molecular Weight447.76 g/mol
Exact Mass447.05
IUPAC Name4-chloro-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)c1ccc(Cl)cc1
InChIInChI=1S/C20H12ClF6NO2/c21-13-8-5-12(6-9-13)17(29)28-16-14-4-2-1-3-11(14)7-10-15(16)18(30,19(22,23)24)20(25,26)27/h1-10,30H,(H,28,29)
InChIKeyWTTVVKWEIRRULU-UHFFFAOYSA-N
XLogP6.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.76
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide (CID 10433766) is 4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide?
The canonical SMILES for 4-chloro-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)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide?
The InChIKey is WTTVVKWEIRRULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF6NO2/c21-13-8-5-12(6-9-13)17(29)28-16-14-4-2-1-3-11(14)7-10-15(16)18(30,19(22,23)24)20(25,26)27/h1-10,30H,(H,28,29).
What are the key properties of 4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide?
4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide has a molecular weight of 447.76 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]benzamide is sourced from PubChem (CID 10433766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).