3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide

C18H17F3INO2 — CID 3875364

IUPAC3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)c1
InChIInChI=1S/C18H17F3INO2/c1-2-3-9-25-14-6-4-5-12(10-14)17(24)23-16-8-7-13(22)11-15(16)18(19,20)21/h4-8,10-11H,2-3,9H2,1H3,(H,23,24)
InChIKeyYWHRFDXIJKKFMF-UHFFFAOYSA-N
MW463.24 g/mol
LogP5.74
Rot. Bonds6

About 3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide

3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide (PubChem CID 3875364) has the molecular formula C18H17F3INO2 and a molecular weight of 463.24 g/mol. Its IUPAC name is 3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide
PubChem CID3875364
Molecular FormulaC18H17F3INO2
Molecular Weight463.24 g/mol
Exact Mass463.03
IUPAC Name3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide
SMILESCCCCOc1cccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)c1
InChIInChI=1S/C18H17F3INO2/c1-2-3-9-25-14-6-4-5-12(10-14)17(24)23-16-8-7-13(22)11-15(16)18(19,20)21/h4-8,10-11H,2-3,9H2,1H3,(H,23,24)
InChIKeyYWHRFDXIJKKFMF-UHFFFAOYSA-N
XLogP5.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.24
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-iodo-2-(trifluoromethyl)phenyl]-4-propoxybenzamide
CID 3657897
4-butoxy-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 4512796
N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4317523
2-[(3-butoxybenzoyl)amino]-N-ethylbenzamide
CID 4956581
3-ethoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 23733721
2-[(3-butoxybenzoyl)amino]-N-methylbenzamide
CID 17354046
3-butoxy-N-(2,5-dichlorophenyl)benzamide
CID 4956542
3-[(3-butoxybenzoyl)amino]-N-phenylbenzamide
CID 54781128
3-butoxy-N-(4-heptoxyphenyl)benzamide
CID 4956588
3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264
3-butoxy-N-(3-ethoxyphenyl)benzamide
CID 17098184
N-(4-butoxyphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4955059

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide (CID 3875364) is 3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide is CCCCOc1cccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)c1.
What is the InChIKey of 3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YWHRFDXIJKKFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3INO2/c1-2-3-9-25-14-6-4-5-12(10-14)17(24)23-16-8-7-13(22)11-15(16)18(19,20)21/h4-8,10-11H,2-3,9H2,1H3,(H,23,24).
What are the key properties of 3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide?
3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 463.24 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[4-iodo-2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 3875364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).