3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide

C13H17FINO — CID 107859792

IUPAC3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide
SMILESCc1cc(F)cc(C(=O)NC(CI)C(C)C)c1
InChIInChI=1S/C13H17FINO/c1-8(2)12(7-15)16-13(17)10-4-9(3)5-11(14)6-10/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyPTUFOIORZOIXPJ-UHFFFAOYSA-N
MW349.19 g/mol
LogP3.32
Rot. Bonds4

About 3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide

3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide (PubChem CID 107859792) has the molecular formula C13H17FINO and a molecular weight of 349.19 g/mol. Its IUPAC name is 3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide
PubChem CID107859792
Molecular FormulaC13H17FINO
Molecular Weight349.19 g/mol
Exact Mass349.03
IUPAC Name3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide
SMILESCc1cc(F)cc(C(=O)NC(CI)C(C)C)c1
InChIInChI=1S/C13H17FINO/c1-8(2)12(7-15)16-13(17)10-4-9(3)5-11(14)6-10/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyPTUFOIORZOIXPJ-UHFFFAOYSA-N
XLogP3.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79247363
N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
CID 107859937
N-(1-amino-3-methylbutan-2-yl)-3,5-difluorobenzamide
CID 65191559
N-(1-bromo-4-methylpentan-3-yl)-3,5-difluorobenzamide
CID 106355065
N-(1-iodo-3-methylbutan-2-yl)-5-methylfuran-3-carboxamide
CID 107860051
3,5-difluoro-N-(3-methylbutan-2-yl)benzamide
CID 78795162
4-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107994502
3-bromo-5-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79246230
2-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112700709
4-fluoro-N-(1-iodo-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 107859911
methyl 2-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoate
CID 115659766
3-bromo-N-(1-bromo-4-methylpentan-3-yl)-5-fluorobenzamide
CID 114177786

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide?
The IUPAC name of 3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide (CID 107859792) is 3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide.
What is the SMILES notation for 3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide?
The canonical SMILES for 3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide is Cc1cc(F)cc(C(=O)NC(CI)C(C)C)c1.
What is the InChIKey of 3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide?
The InChIKey is PTUFOIORZOIXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FINO/c1-8(2)12(7-15)16-13(17)10-4-9(3)5-11(14)6-10/h4-6,8,12H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide?
3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide has a molecular weight of 349.19 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide is sourced from PubChem (CID 107859792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).