3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid

C11H13ClINO2 — CID 107635004

IUPAC3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid
SMILESCC(Nc1ccc(Cl)cc1I)C(C)C(=O)O
InChIInChI=1S/C11H13ClINO2/c1-6(11(15)16)7(2)14-10-4-3-8(12)5-9(10)13/h3-7,14H,1-2H3,(H,15,16)
InChIKeyTXSPUSFCZBVGSM-UHFFFAOYSA-N
MW353.59 g/mol
LogP3.47
Rot. Bonds4

About 3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid

3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid (PubChem CID 107635004) has the molecular formula C11H13ClINO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is 3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid
PubChem CID107635004
Molecular FormulaC11H13ClINO2
Molecular Weight353.59 g/mol
Exact Mass352.97
IUPAC Name3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid
SMILESCC(Nc1ccc(Cl)cc1I)C(C)C(=O)O
InChIInChI=1S/C11H13ClINO2/c1-6(11(15)16)7(2)14-10-4-3-8(12)5-9(10)13/h3-7,14H,1-2H3,(H,15,16)
InChIKeyTXSPUSFCZBVGSM-UHFFFAOYSA-N
XLogP3.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.59
LogP ≤ 53.47
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

4-chloro-N-(1,1-difluoropropan-2-yl)-2-iodoaniline
CID 107632154
2-(4-chloro-2-iodoanilino)-N,N-dimethylpropanamide
CID 107635072
2-(4-chloro-2-iodoanilino)-2-cyclopropylacetic acid
CID 107636575
3-(4-bromo-2-chloroanilino)-2-methylbutanoic acid
CID 79392052
2-chloro-N-(4-chloro-2-iodophenyl)propanamide
CID 103881715
2-(4-chloro-2-iodoanilino)-N-(2-methylpropyl)propanamide
CID 107635388
2-bromo-N-(4-chloro-2-iodophenyl)propanamide
CID 107906024
N-(4-chloro-2-iodophenyl)-2-sulfanylpropanamide
CID 107638389
2-(4-chloro-2-iodoanilino)butanamide
CID 107635331
ethyl 2-(4-chloro-2-iodoanilino)butanoate
CID 107634979
N-(4-chloro-2-iodophenyl)-4-methylpentanamide
CID 103766832
2-chloro-N-[(4-chloro-2-iodophenyl)carbamoyl]propanamide
CID 107636895

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid?
The IUPAC name of 3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid (CID 107635004) is 3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid?
The canonical SMILES for 3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid is CC(Nc1ccc(Cl)cc1I)C(C)C(=O)O.
What is the InChIKey of 3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid?
The InChIKey is TXSPUSFCZBVGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClINO2/c1-6(11(15)16)7(2)14-10-4-3-8(12)5-9(10)13/h3-7,14H,1-2H3,(H,15,16).
What are the key properties of 3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid?
3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid has a molecular weight of 353.59 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-iodoanilino)-2-methylbutanoic acid is sourced from PubChem (CID 107635004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).