5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one

C13H17FINO — CID 70821781

IUPAC5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)(C)N)c1ccc(I)c(F)c1
InChIInChI=1S/C13H17FINO/c1-8(17)10(7-13(2,3)16)9-4-5-12(15)11(14)6-9/h4-6,10H,7,16H2,1-3H3
InChIKeyHZFATSPXBCRDST-UHFFFAOYSA-N
MW349.19 g/mol
LogP3.23
Rot. Bonds4

About 5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one

5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one (PubChem CID 70821781) has the molecular formula C13H17FINO and a molecular weight of 349.19 g/mol. Its IUPAC name is 5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one
PubChem CID70821781
Molecular FormulaC13H17FINO
Molecular Weight349.19 g/mol
Exact Mass349.03
IUPAC Name5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one
SMILESCC(=O)C(CC(C)(C)N)c1ccc(I)c(F)c1
InChIInChI=1S/C13H17FINO/c1-8(17)10(7-13(2,3)16)9-4-5-12(15)11(14)6-9/h4-6,10H,7,16H2,1-3H3
InChIKeyHZFATSPXBCRDST-UHFFFAOYSA-N
XLogP3.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 53.23
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

4-(3,4-difluorophenyl)-2,6-dimethyl-5-methylideneheptan-2-amine
CID 58458143
4-amino-3-(4-bromo-3-fluorophenyl)butan-2-one
CID 77228789
(2R)-2-amino-2-(3-fluoro-4-iodophenyl)ethanol
CID 66515738
5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one
CID 143606857
4-(4-fluorophenyl)-2,6-dimethyl-5-methylideneheptan-2-amine
CID 58458290
N-(3-fluoro-4-iodophenyl)acetamide
CID 22991944
4-(1-aminocyclopropyl)-3-(4-chloro-3-fluorophenyl)butan-2-one;ethane
CID 143606824
3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 66767599
1-(4-fluoro-3-methylphenyl)-3-methylbutane-1,3-diamine
CID 116933519
(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
CID 130655907
2-(4-amino-3-fluorophenyl)butanoic acid
CID 67087857
5-amino-3-(3,4-dichlorophenyl)pentan-2-one
CID 142270867

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one?
The IUPAC name of 5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one (CID 70821781) is 5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one?
The canonical SMILES for 5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one is CC(=O)C(CC(C)(C)N)c1ccc(I)c(F)c1.
What is the InChIKey of 5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one?
The InChIKey is HZFATSPXBCRDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FINO/c1-8(17)10(7-13(2,3)16)9-4-5-12(15)11(14)6-9/h4-6,10H,7,16H2,1-3H3.
What are the key properties of 5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one?
5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one has a molecular weight of 349.19 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-fluoro-4-iodophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 70821781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).