3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid

C12H14F2INO2 — CID 122047064

IUPAC3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1c(F)ccc(I)c1F)C(=O)O
InChIInChI=1S/C12H14F2INO2/c1-7(12(17)18)5-16(2)6-8-9(13)3-4-10(15)11(8)14/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyTVSMFUHWPSETTP-UHFFFAOYSA-N
MW369.15 g/mol
LogP2.72
Rot. Bonds5

About 3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid

3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 122047064) has the molecular formula C12H14F2INO2 and a molecular weight of 369.15 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID122047064
Molecular FormulaC12H14F2INO2
Molecular Weight369.15 g/mol
Exact Mass369.00
IUPAC Name3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1c(F)ccc(I)c1F)C(=O)O
InChIInChI=1S/C12H14F2INO2/c1-7(12(17)18)5-16(2)6-8-9(13)3-4-10(15)11(8)14/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyTVSMFUHWPSETTP-UHFFFAOYSA-N
XLogP2.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.15
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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CID 3161318
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3-(N-benzylacetamido)propanoic acid
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3-[4-[1-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 53559965
3-[Cyclopropanecarbonyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid
CID 84589132
3-[(3,4-Difluorophenyl)methyl-propanoylamino]propanoic acid
CID 84589176
1-Benzyl-3-fluoropyrrolidine-3-carboxylic acid
CID 84028397
3-(Benzylamino)-2-methylpropanoic acid
CID 412295
N-(2-fluorobenzyl)-beta-alanine
CID 2097945
3-[(2-Fluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838318
1-[1-(2,5-Difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid hydrochloride
CID 65066698

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid (CID 122047064) is 3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1c(F)ccc(I)c1F)C(=O)O.
What is the InChIKey of 3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is TVSMFUHWPSETTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2INO2/c1-7(12(17)18)5-16(2)6-8-9(13)3-4-10(15)11(8)14/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 369.15 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-3-iodophenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122047064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).