3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide

C17H12F6I2N2O2 — CID 86656562

IUPAC3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
SMILESCOC(c1cc(I)c(NC(=O)c2cccc(N)c2)c(I)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H12F6I2N2O2/c1-29-15(16(18,19)20,17(21,22)23)9-6-11(24)13(12(25)7-9)27-14(28)8-3-2-4-10(26)5-8/h2-7H,26H2,1H3,(H,27,28)
InChIKeyWMJZNCMFOIKQOT-UHFFFAOYSA-N
MW644.09 g/mol
LogP5.70
Rot. Bonds4

About 3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide

3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide (PubChem CID 86656562) has the molecular formula C17H12F6I2N2O2 and a molecular weight of 644.09 g/mol. Its IUPAC name is 3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide.

Molecular Properties

Compound Name3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
PubChem CID86656562
Molecular FormulaC17H12F6I2N2O2
Molecular Weight644.09 g/mol
Exact Mass643.89
IUPAC Name3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
SMILESCOC(c1cc(I)c(NC(=O)c2cccc(N)c2)c(I)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H12F6I2N2O2/c1-29-15(16(18,19)20,17(21,22)23)9-6-11(24)13(12(25)7-9)27-14(28)8-3-2-4-10(26)5-8/h2-7H,26H2,1H3,(H,27,28)
InChIKeyWMJZNCMFOIKQOT-UHFFFAOYSA-N
XLogP5.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.09
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
CID 86656563
1-(3-aminophenyl)-2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]ethanone;2-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]-1-(3-nitrophenyl)ethanone
CID 157091423
3-amino-N-[2,6-dimethyl-4-[2,2,2-trifluoro-1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]benzamide
CID 59497816
3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide
CID 170150968
methyl N-[3-[(3-aminobenzoyl)amino]phenyl]carbamate
CID 60927753
3-amino-N-(2-chloro-3-methylphenyl)benzamide
CID 113266907
3-amino-N-(2-methoxy-2-methylpropyl)benzamide
CID 115739688
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
3-amino-N-(2-methylsulfanylphenyl)benzamide
CID 43702687
[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate
CID 87361726
3-iodo-4-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 43878187
[2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate
CID 87361800

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide?
The IUPAC name of 3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide (CID 86656562) is 3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide.
What is the SMILES notation for 3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide?
The canonical SMILES for 3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide is COC(c1cc(I)c(NC(=O)c2cccc(N)c2)c(I)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide?
The InChIKey is WMJZNCMFOIKQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6I2N2O2/c1-29-15(16(18,19)20,17(21,22)23)9-6-11(24)13(12(25)7-9)27-14(28)8-3-2-4-10(26)5-8/h2-7H,26H2,1H3,(H,27,28).
What are the key properties of 3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide?
3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide has a molecular weight of 644.09 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide is sourced from PubChem (CID 86656562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).