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

C13H14F4INO — CID 107859943

IUPAC2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
SMILESCC(C)C(CI)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H14F4INO/c1-7(2)11(6-18)19-12(20)9-5-8(13(15,16)17)3-4-10(9)14/h3-5,7,11H,6H2,1-2H3,(H,19,20)
InChIKeyRBSWYPRVOWCEPA-UHFFFAOYSA-N
MW403.16 g/mol
LogP4.03
Rot. Bonds4

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

2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide (PubChem CID 107859943) has the molecular formula C13H14F4INO and a molecular weight of 403.16 g/mol. Its IUPAC name is 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
PubChem CID107859943
Molecular FormulaC13H14F4INO
Molecular Weight403.16 g/mol
Exact Mass403.01
IUPAC Name2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
SMILESCC(C)C(CI)NC(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H14F4INO/c1-7(2)11(6-18)19-12(20)9-5-8(13(15,16)17)3-4-10(9)14/h3-5,7,11H,6H2,1-2H3,(H,19,20)
InChIKeyRBSWYPRVOWCEPA-UHFFFAOYSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.16
LogP ≤ 54.03
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

2-fluoro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 18712129
4-fluoro-N-(1-iodo-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 107859911
(2R)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-methylpentanoic acid
CID 119363874
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 115697220
2-fluoro-N-(1-methylsulfanylbutan-2-yl)-5-(trifluoromethyl)benzamide
CID 115900410
2-fluoro-N-(1-hydroxypentan-3-yl)-5-(trifluoromethyl)benzamide
CID 115767171
(2S)-2-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-hydroxybutanoic acid
CID 107821699
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 106183145
5-chloro-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79249540
2-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859993
N-(2-amino-2-methylpropyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 81482573
N-(4-chloro-2-methylbutyl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 114306055

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide (CID 107859943) is 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide is CC(C)C(CI)NC(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is RBSWYPRVOWCEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4INO/c1-7(2)11(6-18)19-12(20)9-5-8(13(15,16)17)3-4-10(9)14/h3-5,7,11H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide?
2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 403.16 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 107859943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).