3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid

C11H9F3INO3 — CID 119177398

IUPAC3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(I)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3INO3/c12-11(13,14)7-3-6(4-8(15)5-7)10(19)16-2-1-9(17)18/h3-5H,1-2H2,(H,16,19)(H,17,18)
InChIKeyJLAYNVRMIYOIIL-UHFFFAOYSA-N
MW387.10 g/mol
LogP2.51
Rot. Bonds4

About 3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid

3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid (PubChem CID 119177398) has the molecular formula C11H9F3INO3 and a molecular weight of 387.10 g/mol. Its IUPAC name is 3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid
PubChem CID119177398
Molecular FormulaC11H9F3INO3
Molecular Weight387.10 g/mol
Exact Mass386.96
IUPAC Name3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(I)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3INO3/c12-11(13,14)7-3-6(4-8(15)5-7)10(19)16-2-1-9(17)18/h3-5H,1-2H2,(H,16,19)(H,17,18)
InChIKeyJLAYNVRMIYOIIL-UHFFFAOYSA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.10
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-iodo-5-(trifluoromethyl)benzamide
CID 119384158
3-iodo-N-[3-(methylamino)propyl]-5-(trifluoromethyl)benzamide
CID 119432359
2-chloro-1-[3-iodo-5-(trifluoromethyl)phenyl]ethanone
CID 130132483
N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide
CID 132941155
3-iodo-N-[(1-methylpiperidin-4-yl)methyl]-5-(trifluoromethyl)benzamide
CID 86886749
3-iodo-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 119512777
3-methyl-N-propyl-5-(trifluoromethyl)benzamide
CID 71119889
3-iodo-N-piperidin-4-yl-5-(trifluoromethyl)benzamide;hydrochloride
CID 119388602
3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 18426652
N-[2-(ethylamino)ethyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 119509675

Frequently Asked Questions

What is the IUPAC name of 3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid (CID 119177398) is 3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1cc(I)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid?
The InChIKey is JLAYNVRMIYOIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3INO3/c12-11(13,14)7-3-6(4-8(15)5-7)10(19)16-2-1-9(17)18/h3-5H,1-2H2,(H,16,19)(H,17,18).
What are the key properties of 3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid?
3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid has a molecular weight of 387.10 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-iodo-5-(trifluoromethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119177398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).