2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide

C20H11ClF12N2O3 — CID 163583575

IUPAC2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C(F)(F)F)c1NC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C20H11ClF12N2O3/c1-2-8-6-9(16(22,19(28,29)30)18(26,27)20(31,32)33)7-11(17(23,24)25)14(8)34-15(36)10-4-3-5-12(13(10)21)35(37)38/h3-7H,2H2,1H3,(H,34,36)
InChIKeyGJPUCDSNVGFVAG-UHFFFAOYSA-N
MW590.75 g/mol
LogP8.01
Rot. Bonds6

About 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide

2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide (PubChem CID 163583575) has the molecular formula C20H11ClF12N2O3 and a molecular weight of 590.75 g/mol. Its IUPAC name is 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide
PubChem CID163583575
Molecular FormulaC20H11ClF12N2O3
Molecular Weight590.75 g/mol
Exact Mass590.03
IUPAC Name2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C(F)(F)F)c1NC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C20H11ClF12N2O3/c1-2-8-6-9(16(22,19(28,29)30)18(26,27)20(31,32)33)7-11(17(23,24)25)14(8)34-15(36)10-4-3-5-12(13(10)21)35(37)38/h3-7H,2H2,1H3,(H,34,36)
InChIKeyGJPUCDSNVGFVAG-UHFFFAOYSA-N
XLogP8.01
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-nitrobenzamide
CID 87289162
2-fluoro-3-(methylamino)-N-[4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-2-sulfanyl-6-(trifluoromethyl)phenyl]benzamide
CID 130328582
3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 87289016
2-chloro-N-(3-fluoro-5-methylphenyl)-3-nitrobenzamide
CID 115931324
4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
CID 3319431
2-chloro-N-(3,4-difluorophenyl)-3-nitrobenzamide
CID 115930795
2-chloro-N-[2-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115931017
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
CID 115930924
2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
CID 4633435
2-chloro-N-(2-chloro-4-methylphenyl)-3-nitrobenzamide
CID 115930887
2-chloro-N-(3-chloro-4-fluorophenyl)-3-nitrobenzamide
CID 115930885
2-chloro-N-(4-hydroxyphenyl)-3-nitrobenzamide
CID 115931016

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide (CID 163583575) is 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C(F)(F)F)c1NC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide?
The InChIKey is GJPUCDSNVGFVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF12N2O3/c1-2-8-6-9(16(22,19(28,29)30)18(26,27)20(31,32)33)7-11(17(23,24)25)14(8)34-15(36)10-4-3-5-12(13(10)21)35(37)38/h3-7H,2H2,1H3,(H,34,36).
What are the key properties of 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide?
2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide has a molecular weight of 590.75 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 163583575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).