3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide

C11H13F2IN2O — CID 120500001

IUPAC3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1cc(F)c(I)c(F)c1
InChIInChI=1S/C11H13F2IN2O/c1-5(6(2)15)11(17)16-7-3-8(12)10(14)9(13)4-7/h3-6H,15H2,1-2H3,(H,16,17)
InChIKeyIBXQTFTXBJXLLK-UHFFFAOYSA-N
MW354.14 g/mol
LogP2.49
Rot. Bonds3

About 3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide

3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide (PubChem CID 120500001) has the molecular formula C11H13F2IN2O and a molecular weight of 354.14 g/mol. Its IUPAC name is 3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide.

Molecular Properties

Compound Name3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide
PubChem CID120500001
Molecular FormulaC11H13F2IN2O
Molecular Weight354.14 g/mol
Exact Mass354.00
IUPAC Name3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide
SMILESCC(N)C(C)C(=O)Nc1cc(F)c(I)c(F)c1
InChIInChI=1S/C11H13F2IN2O/c1-5(6(2)15)11(17)16-7-3-8(12)10(14)9(13)4-7/h3-6H,15H2,1-2H3,(H,16,17)
InChIKeyIBXQTFTXBJXLLK-UHFFFAOYSA-N
XLogP2.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119312520
3-amino-N-(4-cyclopentyloxy-3-fluorophenyl)-2-methylbutanamide
CID 120501730
3-amino-2-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 113416059
3-amino-2-methyl-3-sulfanylidene-N-(3,4,5-trifluorophenyl)propanamide
CID 55119171
1-amino-N-(3,5-difluoro-4-iodophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119764585
4-[(3-amino-2-methylbutanoyl)amino]benzamide
CID 113416058
(2R)-2-amino-N-(3,5-difluoro-4-methoxyphenyl)propanamide;hydrochloride
CID 119290623
3-amino-N-(2-fluoro-5-methoxyphenyl)-2-methylbutanamide
CID 113416369
4-[(3-amino-2-methylbutanoyl)amino]-N-methylbenzamide
CID 113416120
3-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-methylbutanamide
CID 120503219
3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
CID 120501532
2-amino-N-(3,4,5-trifluorophenyl)pentanamide
CID 62814039

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide?
The IUPAC name of 3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide (CID 120500001) is 3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide.
What is the SMILES notation for 3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide?
The canonical SMILES for 3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide is CC(N)C(C)C(=O)Nc1cc(F)c(I)c(F)c1.
What is the InChIKey of 3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide?
The InChIKey is IBXQTFTXBJXLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2IN2O/c1-5(6(2)15)11(17)16-7-3-8(12)10(14)9(13)4-7/h3-6H,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide?
3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide has a molecular weight of 354.14 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,5-difluoro-4-iodophenyl)-2-methylbutanamide is sourced from PubChem (CID 120500001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).