2,3,4-trifluoro-N-(6-iodohexyl)benzamide

C13H15F3INO — CID 107848024

IUPAC2,3,4-trifluoro-N-(6-iodohexyl)benzamide
SMILESO=C(NCCCCCCI)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F3INO/c14-10-6-5-9(11(15)12(10)16)13(19)18-8-4-2-1-3-7-17/h5-6H,1-4,7-8H2,(H,18,19)
InChIKeyMBKRWWSEVFXVRD-UHFFFAOYSA-N
MW385.17 g/mol
LogP3.83
Rot. Bonds7

About 2,3,4-trifluoro-N-(6-iodohexyl)benzamide

2,3,4-trifluoro-N-(6-iodohexyl)benzamide (PubChem CID 107848024) has the molecular formula C13H15F3INO and a molecular weight of 385.17 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-(6-iodohexyl)benzamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-(6-iodohexyl)benzamide
PubChem CID107848024
Molecular FormulaC13H15F3INO
Molecular Weight385.17 g/mol
Exact Mass385.02
IUPAC Name2,3,4-trifluoro-N-(6-iodohexyl)benzamide
SMILESO=C(NCCCCCCI)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F3INO/c14-10-6-5-9(11(15)12(10)16)13(19)18-8-4-2-1-3-7-17/h5-6H,1-4,7-8H2,(H,18,19)
InChIKeyMBKRWWSEVFXVRD-UHFFFAOYSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.17
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
4-chloro-2-fluoro-N-(6-iodohexyl)benzamide
CID 114008622
7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
CID 79757091
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363
N-(4-bromobutyl)-2,3,4-trifluorobenzamide
CID 106845799
2,3-difluoro-N-(3-iodopropyl)benzamide
CID 114504531
2,5-difluoro-N-(4-iodobutyl)benzamide
CID 106846072
2-fluoro-N-(5-iodopentyl)-4-methylbenzamide
CID 107322226
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440
N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872
4-chloro-2-hydroxy-N-(5-iodopentyl)benzamide
CID 107322316
3-bromo-2-fluoro-N-(6-iodohexyl)benzamide
CID 114020519

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-(6-iodohexyl)benzamide?
The IUPAC name of 2,3,4-trifluoro-N-(6-iodohexyl)benzamide (CID 107848024) is 2,3,4-trifluoro-N-(6-iodohexyl)benzamide.
What is the SMILES notation for 2,3,4-trifluoro-N-(6-iodohexyl)benzamide?
The canonical SMILES for 2,3,4-trifluoro-N-(6-iodohexyl)benzamide is O=C(NCCCCCCI)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-(6-iodohexyl)benzamide?
The InChIKey is MBKRWWSEVFXVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3INO/c14-10-6-5-9(11(15)12(10)16)13(19)18-8-4-2-1-3-7-17/h5-6H,1-4,7-8H2,(H,18,19).
What are the key properties of 2,3,4-trifluoro-N-(6-iodohexyl)benzamide?
2,3,4-trifluoro-N-(6-iodohexyl)benzamide has a molecular weight of 385.17 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-(6-iodohexyl)benzamide is sourced from PubChem (CID 107848024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).