3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide

C20H15F13N2O — CID 163420083

IUPAC3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide
SMILESCCC1=C(NC(=O)c2cccc(N)c2F)C(C(F)(F)F)CC(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)=C1
InChIInChI=1S/C20H15F13N2O/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)35-15(36)10-4-3-5-12(34)13(10)21/h3-6,11H,2,7,34H2,1H3,(H,35,36)
InChIKeyAHSLGADCVBBLNP-UHFFFAOYSA-N
MW546.33 g/mol
LogP6.78
Rot. Bonds5

About 3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide

3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide (PubChem CID 163420083) has the molecular formula C20H15F13N2O and a molecular weight of 546.33 g/mol. Its IUPAC name is 3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide
PubChem CID163420083
Molecular FormulaC20H15F13N2O
Molecular Weight546.33 g/mol
Exact Mass546.10
IUPAC Name3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide
SMILESCCC1=C(NC(=O)c2cccc(N)c2F)C(C(F)(F)F)CC(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)=C1
InChIInChI=1S/C20H15F13N2O/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)35-15(36)10-4-3-5-12(34)13(10)21/h3-6,11H,2,7,34H2,1H3,(H,35,36)
InChIKeyAHSLGADCVBBLNP-UHFFFAOYSA-N
XLogP6.78
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.33
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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
3-amino-N-(3,4-difluorophenyl)-2-fluorobenzamide
CID 150244858
3-amino-N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide;N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluoro-3-(propylamino)benzamide;methanol
CID 160770244
3-amino-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
CID 172646860
ethyl 3-amino-2-fluorobenzoate
CID 46311258
3-amino-2-fluoro-N-(2-hydroxy-6-oxopiperidin-3-yl)benzamide
CID 177240248
N-(3-ethylphenyl)-2-fluoro-3-methylbenzamide
CID 80718870
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CID 58297526
[(3-amino-2-fluorophenyl)-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]methylidene]tungsten
CID 166590169
2,3-diamino-N-hexadecylbenzamide
CID 68850287
2-amino-N-dodecylbenzamide
CID 54099396
N-[2,6-diiodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-2-fluoro-3-(hydroxyamino)benzamide
CID 170782750

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide?
The IUPAC name of 3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide (CID 163420083) is 3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide.
What is the SMILES notation for 3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide?
The canonical SMILES for 3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide is CCC1=C(NC(=O)c2cccc(N)c2F)C(C(F)(F)F)CC(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)=C1.
What is the InChIKey of 3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide?
The InChIKey is AHSLGADCVBBLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F13N2O/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)35-15(36)10-4-3-5-12(34)13(10)21/h3-6,11H,2,7,34H2,1H3,(H,35,36).
What are the key properties of 3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide?
3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide has a molecular weight of 546.33 g/mol, XLogP of 6.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-ethyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 163420083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).