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

C18H8F13IN2O — CID 87289016

IUPAC3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
SMILESNc1cccc(C(=O)Nc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2C(F)(F)F)c1F
InChIInChI=1S/C18H8F13IN2O/c19-11-7(2-1-3-10(11)33)13(35)34-12-8(15(21,22)23)4-6(5-9(12)32)14(20,17(26,27)28)16(24,25)18(29,30)31/h1-5H,33H2,(H,34,35)
InChIKeyVZNOWBHJDLXCCK-UHFFFAOYSA-N
MW642.15 g/mol
LogP7.21
Rot. Bonds4

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

3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide (PubChem CID 87289016) has the molecular formula C18H8F13IN2O and a molecular weight of 642.15 g/mol. Its IUPAC name is 3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
PubChem CID87289016
Molecular FormulaC18H8F13IN2O
Molecular Weight642.15 g/mol
Exact Mass641.95
IUPAC Name3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
SMILESNc1cccc(C(=O)Nc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2C(F)(F)F)c1F
InChIInChI=1S/C18H8F13IN2O/c19-11-7(2-1-3-10(11)33)13(35)34-12-8(15(21,22)23)4-6(5-9(12)32)14(20,17(26,27)28)16(24,25)18(29,30)31/h1-5H,33H2,(H,34,35)
InChIKeyVZNOWBHJDLXCCK-UHFFFAOYSA-N
XLogP7.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.15
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 87288739
3-[(3-cyanobenzoyl)amino]-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 87288830
2-fluoro-N-[3-[[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 87288746
1-(3-amino-2-fluorophenyl)-2-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]ethanone
CID 58297526
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
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
2-chloro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 87288749
3-benzamido-2-fluoro-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
CID 162620992
N-[2-fluoro-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 138497292
[2-fluoro-N-(4-fluorobenzoyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-iodo-6-(trifluoromethyl)phenyl]carbamoyl]anilino] cyclopropanecarboxylate
CID 176548877
3-[benzamido(fluoro)methyl]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 155754129
3-[benzoyl(methyl)amino]-N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 87288766

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 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) is 3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide is Nc1cccc(C(=O)Nc2c(I)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc2C(F)(F)F)c1F.
What is the InChIKey of 3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VZNOWBHJDLXCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F13IN2O/c19-11-7(2-1-3-10(11)33)13(35)34-12-8(15(21,22)23)4-6(5-9(12)32)14(20,17(26,27)28)16(24,25)18(29,30)31/h1-5H,33H2,(H,34,35).
What are the key properties of 3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?
3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide has a molecular weight of 642.15 g/mol, XLogP of 7.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-fluoro-N-[2-iodo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 87289016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).