N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H11F3INO3 — CID 2977921

IUPACN-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(I)cc1C(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H11F3INO3/c17-16(18,19)11-8-10(20)2-3-12(11)21-15(22)9-1-4-13-14(7-9)24-6-5-23-13/h1-4,7-8H,5-6H2,(H,21,22)
InChIKeyCKOZZJGWWMZJKK-UHFFFAOYSA-N
MW449.17 g/mol
LogP4.33
Rot. Bonds2

About N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2977921) has the molecular formula C16H11F3INO3 and a molecular weight of 449.17 g/mol. Its IUPAC name is N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2977921
Molecular FormulaC16H11F3INO3
Molecular Weight449.17 g/mol
Exact Mass448.97
IUPAC NameN-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(I)cc1C(F)(F)F)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H11F3INO3/c17-16(18,19)11-8-10(20)2-3-12(11)21-15(22)9-1-4-13-14(7-9)24-6-5-23-13/h1-4,7-8H,5-6H2,(H,21,22)
InChIKeyCKOZZJGWWMZJKK-UHFFFAOYSA-N
XLogP4.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.17
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 103766761
N-(2-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17396941
N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 26364276
N-(2-acetamido-4,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 47093191
N-[(5-iodo-2-methylphenyl)carbamoyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 10296857
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
5-chloro-N-[4-[(4-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55699393
5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43068414
N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide
CID 3657897
5-bromo-N-[4-iodo-2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 3473060
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 51152139
N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 122585498

Frequently Asked Questions

What is the IUPAC name of N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2977921) is N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc(I)cc1C(F)(F)F)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is CKOZZJGWWMZJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3INO3/c17-16(18,19)11-8-10(20)2-3-12(11)21-15(22)9-1-4-13-14(7-9)24-6-5-23-13/h1-4,7-8H,5-6H2,(H,21,22).
What are the key properties of N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 449.17 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-iodo-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2977921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).