N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C15H13F3IN3O2 — CID 127052827

IUPACN-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESNCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H13F3IN3O2/c16-10-3-2-9(15(23)22-24-6-5-20)14(13(10)18)21-12-4-1-8(19)7-11(12)17/h1-4,7,21H,5-6,20H2,(H,22,23)
InChIKeyWQJWGCAJXKXQQL-UHFFFAOYSA-N
MW451.19 g/mol
LogP3.07
Rot. Bonds6

About N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 127052827) has the molecular formula C15H13F3IN3O2 and a molecular weight of 451.19 g/mol. Its IUPAC name is N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound NameN-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID127052827
Molecular FormulaC15H13F3IN3O2
Molecular Weight451.19 g/mol
Exact Mass451.00
IUPAC NameN-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESNCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIInChI=1S/C15H13F3IN3O2/c16-10-3-2-9(15(23)22-24-6-5-20)14(13(10)18)21-12-4-1-8(19)7-11(12)17/h1-4,7,21H,5-6,20H2,(H,22,23)
InChIKeyWQJWGCAJXKXQQL-UHFFFAOYSA-N
XLogP3.07
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.19
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-((2R)-2,3-Dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide
CID 9826528
Ci-1040
CID 6918454
2-Amino-N-phenylbenzamide
CID 78142
3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)benzamide
CID 9803891
N-[(2S)-2,3-Dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
CID 10152076
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 10206158
PD 198306
CID 9956637
2-amino-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1517275
2-(3-Phenylprop-2-enamido)benzamide
CID 675843
[3-(Aminomethyl)-3-Oxidanyl-Azetidin-1-Yl]-[3,4-Bis(Fluoranyl)-2-[(2-Fluoranyl-4-Iodanyl-Phenyl)amino]phenyl]methanone
CID 16222191
[3,4-Bis(Fluoranyl)-2-[(2-Fluoranyl-4-Iodanyl-Phenyl)amino]phenyl]-(3-Oxidanylazetidin-1-Yl)methanone
CID 16223325
N-(cyclopropylmethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22271652

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 127052827) is N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is NCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F.
What is the InChIKey of N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is WQJWGCAJXKXQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3IN3O2/c16-10-3-2-9(15(23)22-24-6-5-20)14(13(10)18)21-12-4-1-8(19)7-11(12)17/h1-4,7,21H,5-6,20H2,(H,22,23).
What are the key properties of N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 451.19 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 127052827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).