3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide

C18H11F11N2O — CID 89104206

IUPAC3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C18H11F11N2O/c1-7-4-9(15(20,17(24,25)26)18(27,28)29)6-10(16(21,22)23)13(7)31-14(32)8-2-3-11(19)12(30)5-8/h2-6H,30H2,1H3,(H,31,32)
InChIKeyUYPCSYJKHWMCPL-UHFFFAOYSA-N
MW480.28 g/mol
LogP6.28
Rot. Bonds3

About 3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide

3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide (PubChem CID 89104206) has the molecular formula C18H11F11N2O and a molecular weight of 480.28 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
PubChem CID89104206
Molecular FormulaC18H11F11N2O
Molecular Weight480.28 g/mol
Exact Mass480.07
IUPAC Name3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
SMILESCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C18H11F11N2O/c1-7-4-9(15(20,17(24,25)26)18(27,28)29)6-10(16(21,22)23)13(7)31-14(32)8-2-3-11(19)12(30)5-8/h2-6H,30H2,1H3,(H,31,32)
InChIKeyUYPCSYJKHWMCPL-UHFFFAOYSA-N
XLogP6.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.28
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(dimethylamino)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 59202372
3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 162620992
3-bromo-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-4-fluorobenzamide
CID 87221630
3-[benzoyl(methyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 87289194
3-amino-N-(4-tert-butylphenyl)-4-fluorobenzamide
CID 39387577
3-amino-4-fluoro-N-(2,4,6-trichlorophenyl)benzamide
CID 43436994
N-(3-amino-2,6-dimethylphenyl)-3,4-difluorobenzamide
CID 24691936
3-amino-4-fluoro-N-(2,4,5-trifluorophenyl)benzamide
CID 62814302
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
3-amino-N-(2,6-dichloro-4-fluorophenyl)-4-fluorobenzamide
CID 83076280
4-acetyl-N-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]benzamide
CID 86666624
3-amino-4-cyano-N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]benzamide
CID 87495517

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide (CID 89104206) is 3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UYPCSYJKHWMCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F11N2O/c1-7-4-9(15(20,17(24,25)26)18(27,28)29)6-10(16(21,22)23)13(7)31-14(32)8-2-3-11(19)12(30)5-8/h2-6H,30H2,1H3,(H,31,32).
What are the key properties of 3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide?
3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide has a molecular weight of 480.28 g/mol, XLogP of 6.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 89104206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).