N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide

C17H15F3INO2 — CID 3657897

IUPACN-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H15F3INO2/c1-2-9-24-13-6-3-11(4-7-13)16(23)22-15-8-5-12(21)10-14(15)17(18,19)20/h3-8,10H,2,9H2,1H3,(H,22,23)
InChIKeySHQVFBTUAJRTKI-UHFFFAOYSA-N
MW449.21 g/mol
LogP5.35
Rot. Bonds5

About N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide

N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide (PubChem CID 3657897) has the molecular formula C17H15F3INO2 and a molecular weight of 449.21 g/mol. Its IUPAC name is N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide
PubChem CID3657897
Molecular FormulaC17H15F3INO2
Molecular Weight449.21 g/mol
Exact Mass449.01
IUPAC NameN-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H15F3INO2/c1-2-9-24-13-6-3-11(4-7-13)16(23)22-15-8-5-12(21)10-14(15)17(18,19)20/h3-8,10H,2,9H2,1H3,(H,22,23)
InChIKeySHQVFBTUAJRTKI-UHFFFAOYSA-N
XLogP5.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.21
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4317523
3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide
CID 3875364
4-butoxy-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 4512796
2-(4-ethylphenoxy)-N-[4-iodo-2-(trifluoromethyl)phenyl]acetamide
CID 1293662
N-(2,4-difluorophenyl)-4-propoxybenzamide
CID 2295357
4-hexoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 19170785
N-(4-bromo-2-iodophenyl)-4-propoxybenzamide
CID 3888317
4-propoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 9095277
4-ethoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 1350175
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide
CID 3358025
N-(2-amino-4-chlorophenyl)-4-propoxybenzamide
CID 91687642
N-(4-amino-2-chlorophenyl)-4-propoxybenzamide
CID 100829816

Frequently Asked Questions

What is the IUPAC name of N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide?
The IUPAC name of N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide (CID 3657897) is N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide.
What is the SMILES notation for N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide?
The canonical SMILES for N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)cc1.
What is the InChIKey of N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide?
The InChIKey is SHQVFBTUAJRTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3INO2/c1-2-9-24-13-6-3-11(4-7-13)16(23)22-15-8-5-12(21)10-14(15)17(18,19)20/h3-8,10H,2,9H2,1H3,(H,22,23).
What are the key properties of N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide?
N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide has a molecular weight of 449.21 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide is sourced from PubChem (CID 3657897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).