3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide

C17H12F8INO4 — CID 154361518

IUPAC3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide
SMILESO=C(Nc1ccccc1)C1=CC(F)(OCC(F)(F)F)C(I)=C(F)C1(O)OCC(F)(F)F
InChIInChI=1S/C17H12F8INO4/c18-11-12(26)14(19,30-7-15(20,21)22)6-10(17(11,29)31-8-16(23,24)25)13(28)27-9-4-2-1-3-5-9/h1-6,29H,7-8H2,(H,27,28)
InChIKeyOTQBDDLVBDRYKP-UHFFFAOYSA-N
MW573.17 g/mol
LogP4.69
Rot. Bonds6

About 3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide

3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide (PubChem CID 154361518) has the molecular formula C17H12F8INO4 and a molecular weight of 573.17 g/mol. Its IUPAC name is 3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide.

Molecular Properties

Compound Name3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide
PubChem CID154361518
Molecular FormulaC17H12F8INO4
Molecular Weight573.17 g/mol
Exact Mass572.97
IUPAC Name3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide
SMILESO=C(Nc1ccccc1)C1=CC(F)(OCC(F)(F)F)C(I)=C(F)C1(O)OCC(F)(F)F
InChIInChI=1S/C17H12F8INO4/c18-11-12(26)14(19,30-7-15(20,21)22)6-10(17(11,29)31-8-16(23,24)25)13(28)27-9-4-2-1-3-5-9/h1-6,29H,7-8H2,(H,27,28)
InChIKeyOTQBDDLVBDRYKP-UHFFFAOYSA-N
XLogP4.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.17
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(trifluoromethyl)benzamide
CID 134010341
2,3,4,5-tetrafluoro-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 18208238
3-phenyl-1-(phenylcarbamoylamino)-1-(2,2,2-trifluoroethyl)urea
CID 134123915
N-[ethenyl(2,2,2-trifluoroethoxy)phosphoryl]aniline
CID 134318906
1-[(1-hydroxycyclobutyl)methyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]urea
CID 111437572
2,3,4,5,6-pentamethyl-N-phenylbenzamide
CID 60629319
1-fluoro-N-phenylcyclopropane-1-carboxamide
CID 170914538
1,1,1-trifluoropropan-2-yl N-phenylcarbamate
CID 134123596
2-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-N-phenylacetamide
CID 71384122
2-bromo-4,4,4-trifluoro-N,2-diphenylbutanamide
CID 138964215
5-(4-fluorophenyl)-N-phenyl-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 154634111
phenyl(2,2,2-trifluoroethoxy)phosphinic acid
CID 118440971

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide?
The IUPAC name of 3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide (CID 154361518) is 3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide.
What is the SMILES notation for 3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide?
The canonical SMILES for 3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide is O=C(Nc1ccccc1)C1=CC(F)(OCC(F)(F)F)C(I)=C(F)C1(O)OCC(F)(F)F.
What is the InChIKey of 3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide?
The InChIKey is OTQBDDLVBDRYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F8INO4/c18-11-12(26)14(19,30-7-15(20,21)22)6-10(17(11,29)31-8-16(23,24)25)13(28)27-9-4-2-1-3-5-9/h1-6,29H,7-8H2,(H,27,28).
What are the key properties of 3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide?
3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide has a molecular weight of 573.17 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-6-hydroxy-4-iodo-N-phenyl-3,6-bis(2,2,2-trifluoroethoxy)cyclohexa-1,4-diene-1-carboxamide is sourced from PubChem (CID 154361518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).