N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide

C20H17F7N2O2 — CID 89216560

IUPACN-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide
SMILESCCc1cc(C(F)(C(F)CF)C(F)(F)F)cc(C)c1NC(=O)c1cccc(N=O)c1F
InChIInChI=1S/C20H17F7N2O2/c1-3-11-8-12(19(24,15(22)9-21)20(25,26)27)7-10(2)17(11)28-18(30)13-5-4-6-14(29-31)16(13)23/h4-8,15H,3,9H2,1-2H3,(H,28,30)
InChIKeyFXOCDIQJXHVRHK-UHFFFAOYSA-N
MW450.35 g/mol
LogP6.38
Rot. Bonds7

About N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide

N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide (PubChem CID 89216560) has the molecular formula C20H17F7N2O2 and a molecular weight of 450.35 g/mol. Its IUPAC name is N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide.

Molecular Properties

Compound NameN-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide
PubChem CID89216560
Molecular FormulaC20H17F7N2O2
Molecular Weight450.35 g/mol
Exact Mass450.12
IUPAC NameN-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide
SMILESCCc1cc(C(F)(C(F)CF)C(F)(F)F)cc(C)c1NC(=O)c1cccc(N=O)c1F
InChIInChI=1S/C20H17F7N2O2/c1-3-11-8-12(19(24,15(22)9-21)20(25,26)27)7-10(2)17(11)28-18(30)13-5-4-6-14(29-31)16(13)23/h4-8,15H,3,9H2,1-2H3,(H,28,30)
InChIKeyFXOCDIQJXHVRHK-UHFFFAOYSA-N
XLogP6.38
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-fluoro-3-nitrosobenzamide
CID 130328437
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
N-[2-ethyl-4-(1,1,1,2,3,3-hexafluorobutan-2-yl)-6-methylphenyl]-3-nitroso-4-pyrazol-1-ylbenzamide
CID 129016762
2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 163687487
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
N-(2-ethyl-6-methylphenyl)-4-fluoro-2-methylbenzamide
CID 115573702
N-(2-ethyl-6-methyl-4-nitrophenyl)-2-fluorobenzamide
CID 50880326
2-bromo-N-(2-ethyl-6-methylphenyl)-5-fluorobenzamide
CID 24693167
3-bromo-N-(4-bromo-2,6-dimethylphenyl)-2-fluorobenzamide
CID 106545347
N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-1-nitroso-2,3-dihydro-1H-indene-5-carboxamide
CID 123637666
N-(3-ethylphenyl)-2-fluoro-3-methylbenzamide
CID 80718870
2-benzyl-N-(2-ethyl-6-methylphenyl)benzamide
CID 7900260

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide?
The IUPAC name of N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide (CID 89216560) is N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide.
What is the SMILES notation for N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide?
The canonical SMILES for N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide is CCc1cc(C(F)(C(F)CF)C(F)(F)F)cc(C)c1NC(=O)c1cccc(N=O)c1F.
What is the InChIKey of N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide?
The InChIKey is FXOCDIQJXHVRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F7N2O2/c1-3-11-8-12(19(24,15(22)9-21)20(25,26)27)7-10(2)17(11)28-18(30)13-5-4-6-14(29-31)16(13)23/h4-8,15H,3,9H2,1-2H3,(H,28,30).
What are the key properties of N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide?
N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide has a molecular weight of 450.35 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-4-(1,1,1,2,3,4-hexafluorobutan-2-yl)-6-methylphenyl]-2-fluoro-3-nitrosobenzamide is sourced from PubChem (CID 89216560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).