4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid

C11H12FIN2O3 — CID 79766348

IUPAC4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(F)cc1I
InChIInChI=1S/C11H12FIN2O3/c12-7-3-4-9(8(13)6-7)15-11(18)14-5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,16,17)(H2,14,15,18)
InChIKeyMACSZLLXXKYVLH-UHFFFAOYSA-N
MW366.13 g/mol
LogP2.42
Rot. Bonds5

About 4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid

4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid (PubChem CID 79766348) has the molecular formula C11H12FIN2O3 and a molecular weight of 366.13 g/mol. Its IUPAC name is 4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid
PubChem CID79766348
Molecular FormulaC11H12FIN2O3
Molecular Weight366.13 g/mol
Exact Mass365.99
IUPAC Name4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc(F)cc1I
InChIInChI=1S/C11H12FIN2O3/c12-7-3-4-9(8(13)6-7)15-11(18)14-5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,16,17)(H2,14,15,18)
InChIKeyMACSZLLXXKYVLH-UHFFFAOYSA-N
XLogP2.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541055
N-(4-fluoro-2-iodophenyl)-3-(methylamino)propanamide
CID 79766038
1-[[(4-fluoro-2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434445
2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
CID 61205129
3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid
CID 114144734
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530
2-(4-fluoro-2-iodoanilino)acetic acid
CID 79769086
3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid
CID 122085733
3-bromo-N-(4-fluoro-2-iodophenyl)prop-2-ynamide
CID 130731454
1-(2,4-difluorophenyl)-3-(5-hydroxypentyl)urea
CID 107302722
1-(2,4-difluorophenyl)-3-(6-hydroxyhexyl)urea
CID 103918695

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid (CID 79766348) is 4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccc(F)cc1I.
What is the InChIKey of 4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid?
The InChIKey is MACSZLLXXKYVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIN2O3/c12-7-3-4-9(8(13)6-7)15-11(18)14-5-1-2-10(16)17/h3-4,6H,1-2,5H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid?
4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid has a molecular weight of 366.13 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-iodophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 79766348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).