5-(3,4-difluoroanilino)pentanoic acid

C11H13F2NO2 — CID 28972140

IUPAC5-(3,4-difluoroanilino)pentanoic acid
SMILESO=C(O)CCCCNc1ccc(F)c(F)c1
InChIInChI=1S/C11H13F2NO2/c12-9-5-4-8(7-10(9)13)14-6-2-1-3-11(15)16/h4-5,7,14H,1-3,6H2,(H,15,16)
InChIKeyCTOJGFIQEBRWIJ-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.63
Rot. Bonds6

About 5-(3,4-difluoroanilino)pentanoic acid

5-(3,4-difluoroanilino)pentanoic acid (PubChem CID 28972140) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 5-(3,4-difluoroanilino)pentanoic acid.

Molecular Properties

Compound Name5-(3,4-difluoroanilino)pentanoic acid
PubChem CID28972140
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name5-(3,4-difluoroanilino)pentanoic acid
SMILESO=C(O)CCCCNc1ccc(F)c(F)c1
InChIInChI=1S/C11H13F2NO2/c12-9-5-4-8(7-10(9)13)14-6-2-1-3-11(15)16/h4-5,7,14H,1-3,6H2,(H,15,16)
InChIKeyCTOJGFIQEBRWIJ-UHFFFAOYSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
5-(2,4,5-trifluoroanilino)pentanoic acid
CID 62815917
5-(naphthalen-2-ylamino)pentanoic acid
CID 28972022
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
5-anilinopentanoic acid
CID 28972030
N'-(3,4-difluorophenyl)butane-1,4-diamine
CID 83953114
6-(naphthalen-2-ylamino)hexanoic acid
CID 14979105
5-(2-carboxyethylamino)-2-fluorobenzoic acid
CID 82539644
methyl 3-(3,4-difluoroanilino)propanoate
CID 43365403
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
6-(1-benzothiophen-5-ylamino)hexanoic acid
CID 65476249
4-(3,5-difluoroanilino)butanoic acid
CID 18072381

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluoroanilino)pentanoic acid?
The IUPAC name of 5-(3,4-difluoroanilino)pentanoic acid (CID 28972140) is 5-(3,4-difluoroanilino)pentanoic acid.
What is the SMILES notation for 5-(3,4-difluoroanilino)pentanoic acid?
The canonical SMILES for 5-(3,4-difluoroanilino)pentanoic acid is O=C(O)CCCCNc1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluoroanilino)pentanoic acid?
The InChIKey is CTOJGFIQEBRWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c12-9-5-4-8(7-10(9)13)14-6-2-1-3-11(15)16/h4-5,7,14H,1-3,6H2,(H,15,16).
What are the key properties of 5-(3,4-difluoroanilino)pentanoic acid?
5-(3,4-difluoroanilino)pentanoic acid has a molecular weight of 229.23 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluoroanilino)pentanoic acid is sourced from PubChem (CID 28972140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).