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

C21H15F6NO2 — CID 10342450

IUPACN-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c(C(O)(C(F)(F)F)C(F)(F)F)ccc3ccccc23)cc1
InChIInChI=1S/C21H15F6NO2/c1-12-6-8-14(9-7-12)18(29)28-17-15-5-3-2-4-13(15)10-11-16(17)19(30,20(22,23)24)21(25,26)27/h2-11,30H,1H3,(H,28,29)
InChIKeyUWAMHBPMRVELSG-UHFFFAOYSA-N
MW427.34 g/mol
LogP5.71
Rot. Bonds3

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

N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-methylbenzamide (PubChem CID 10342450) has the molecular formula C21H15F6NO2 and a molecular weight of 427.34 g/mol. Its IUPAC name is N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-methylbenzamide
PubChem CID10342450
Molecular FormulaC21H15F6NO2
Molecular Weight427.34 g/mol
Exact Mass427.10
IUPAC NameN-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2c(C(O)(C(F)(F)F)C(F)(F)F)ccc3ccccc23)cc1
InChIInChI=1S/C21H15F6NO2/c1-12-6-8-14(9-7-12)18(29)28-17-15-5-3-2-4-13(15)10-11-16(17)19(30,20(22,23)24)21(25,26)27/h2-11,30H,1H3,(H,28,29)
InChIKeyUWAMHBPMRVELSG-UHFFFAOYSA-N
XLogP5.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.34
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-methylbenzamide?
The IUPAC name of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-methylbenzamide (CID 10342450) is N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-methylbenzamide?
The canonical SMILES for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2c(C(O)(C(F)(F)F)C(F)(F)F)ccc3ccccc23)cc1.
What is the InChIKey of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-methylbenzamide?
The InChIKey is UWAMHBPMRVELSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO2/c1-12-6-8-14(9-7-12)18(29)28-17-15-5-3-2-4-13(15)10-11-16(17)19(30,20(22,23)24)21(25,26)27/h2-11,30H,1H3,(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-methylbenzamide?
N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-4-methylbenzamide has a molecular weight of 427.34 g/mol, XLogP of 5.71, 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-methylbenzamide is sourced from PubChem (CID 10342450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).