2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide

C17H15ClF3IN2O3 — CID 22286597

IUPAC2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
SMILESCC(CCO)ONC(=O)c1cc(F)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C17H15ClF3IN2O3/c1-8(4-5-25)27-24-17(26)10-7-12(19)14(20)15(21)16(10)23-13-3-2-9(22)6-11(13)18/h2-3,6-8,23,25H,4-5H2,1H3,(H,24,26)
InChIKeyWWCIDCMYAVUJLB-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.54
Rot. Bonds7

About 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide

2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide (PubChem CID 22286597) has the molecular formula C17H15ClF3IN2O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
PubChem CID22286597
Molecular FormulaC17H15ClF3IN2O3
Molecular Weight514.67 g/mol
Exact Mass513.98
IUPAC Name2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide
SMILESCC(CCO)ONC(=O)c1cc(F)c(F)c(F)c1Nc1ccc(I)cc1Cl
InChIInChI=1S/C17H15ClF3IN2O3/c1-8(4-5-25)27-24-17(26)10-7-12(19)14(20)15(21)16(10)23-13-3-2-9(22)6-11(13)18/h2-3,6-8,23,25H,4-5H2,1H3,(H,24,26)
InChIKeyWWCIDCMYAVUJLB-UHFFFAOYSA-N
XLogP4.54
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(4-hydroxybutan-2-yloxy)benzamide
CID 22286591
4,5-difluoro-N-(4-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286588
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 22286415
2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)benzamide
CID 22286229
5-bromo-3,4-difluoro-N-(5-hydroxypentan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 91015235
5-chloro-2-(2-chloro-4-iodoanilino)-N-(1-cyclopropyl-2-hydroxyethoxy)-3,4-difluorobenzamide
CID 22285993
5-chloro-2-(2-chloro-4-iodoanilino)-N-[cyclopropyl(hydroxy)methoxy]-3,4-difluorobenzamide
CID 22286441
5-chloro-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(2-hydroxy-4-methylpentoxy)benzamide
CID 22285979
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(3-hydroxypropoxy)benzamide
CID 10120406
5-bromo-2-(2-chloro-4-iodoanilino)-3,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)oxybenzamide
CID 10166959
5-chloro-3,4-difluoro-N-(1-hydroxybutan-2-yloxy)-2-(4-iodo-2-methylanilino)benzamide
CID 22286528
5-chloro-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 22271643

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide (CID 22286597) is 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide is CC(CCO)ONC(=O)c1cc(F)c(F)c(F)c1Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide?
The InChIKey is WWCIDCMYAVUJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3IN2O3/c1-8(4-5-25)27-24-17(26)10-7-12(19)14(20)15(21)16(10)23-13-3-2-9(22)6-11(13)18/h2-3,6-8,23,25H,4-5H2,1H3,(H,24,26).
What are the key properties of 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide?
2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide has a molecular weight of 514.67 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-3,4,5-trifluoro-N-(4-hydroxybutan-2-yloxy)benzamide is sourced from PubChem (CID 22286597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).