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

C21H12F9NO2 — CID 10073922

IUPACN-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H12F9NO2/c22-19(23,24)13-6-3-5-12(10-13)17(32)31-16-14-7-2-1-4-11(14)8-9-15(16)18(33,20(25,26)27)21(28,29)30/h1-10,33H,(H,31,32)
InChIKeyMJCJJBHNXOBZRZ-UHFFFAOYSA-N
MW481.31 g/mol
LogP6.42
Rot. Bonds3

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

N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-(trifluoromethyl)benzamide (PubChem CID 10073922) has the molecular formula C21H12F9NO2 and a molecular weight of 481.31 g/mol. Its IUPAC name is N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-(trifluoromethyl)benzamide
PubChem CID10073922
Molecular FormulaC21H12F9NO2
Molecular Weight481.31 g/mol
Exact Mass481.07
IUPAC NameN-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H12F9NO2/c22-19(23,24)13-6-3-5-12(10-13)17(32)31-16-14-7-2-1-4-11(14)8-9-15(16)18(33,20(25,26)27)21(28,29)30/h1-10,33H,(H,31,32)
InChIKeyMJCJJBHNXOBZRZ-UHFFFAOYSA-N
XLogP6.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.31
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Bibr 1532
CID 9927531
4-[(1-Naphthalenylamino)-oxomethyl]benzene-1,3-dicarboxylic acid
CID 307406
Ono-AE2-227
CID 5311232
2-[3-(Naphthalen-2-yl)propanamido]benzoic acid
CID 11594881
2-[[3-(2-Naphthalenyl)-1-oxobut-2-enyl]amino]benzoic acid
CID 53440640
2-(2-Naphthamido)benzoic acid
CID 13707619
2-[(1-Naphthylacetyl)amino]benzoic acid
CID 775693
A-151892
CID 4397986
3,4-Dichloro-N-[2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-benzamide
CID 9982698
N-[2-(2,2,2-Trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-butyramide
CID 10022595
Cyclobutanecarboxylic acid [2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-amide
CID 10045948
3-Bromo-N-[2-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-naphthalen-1-yl]-benzamide
CID 10074379

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]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-(trifluoromethyl)benzamide (CID 10073922) is N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is MJCJJBHNXOBZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F9NO2/c22-19(23,24)13-6-3-5-12(10-13)17(32)31-16-14-7-2-1-4-11(14)8-9-15(16)18(33,20(25,26)27)21(28,29)30/h1-10,33H,(H,31,32).
What are the key properties of N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-(trifluoromethyl)benzamide?
N-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 481.31 g/mol, XLogP of 6.42, 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]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10073922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).