2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid

C18H17F2NO3 — CID 54115818

IUPAC2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid
SMILESCCC(C(=O)O)N(C(=O)Cc1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C18H17F2NO3/c1-2-16(18(23)24)21(15-8-4-7-14(20)11-15)17(22)10-12-5-3-6-13(19)9-12/h3-9,11,16H,2,10H2,1H3,(H,23,24)
InChIKeyNKGXFLLQAUDTLM-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.40
Rot. Bonds6

About 2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid

2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid (PubChem CID 54115818) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is 2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid
PubChem CID54115818
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid
SMILESCCC(C(=O)O)N(C(=O)Cc1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C18H17F2NO3/c1-2-16(18(23)24)21(15-8-4-7-14(20)11-15)17(22)10-12-5-3-6-13(19)9-12/h3-9,11,16H,2,10H2,1H3,(H,23,24)
InChIKeyNKGXFLLQAUDTLM-UHFFFAOYSA-N
XLogP3.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897
3-[ethyl-[2-(3-fluorophenyl)acetyl]amino]butanoic acid
CID 62821222
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2-(3-fluorophenyl)-N,N-bis(4-fluorophenyl)acetamide
CID 54538420
(3-fluorophenyl)-propan-2-ylcarbamic acid
CID 57350235
1-(3-fluorophenyl)-4-methylhexan-2-one
CID 62622297
N-(2-chloropropyl)-2-(3-fluorophenyl)-N-methylacetamide
CID 63393863
3-ethyl-1-(3-fluorophenyl)heptan-2-one
CID 61079356
N-(3,3-dimethylbutan-2-yl)-2-(3-fluorophenyl)-N-methylacetamide
CID 47023720
2-[(3-fluorophenyl)methyl-methylamino]hexanoic acid
CID 113373573
N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282957
N-cyclopentyl-N-ethyl-2-(3-fluorophenyl)acetamide
CID 86926971

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid?
The IUPAC name of 2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid (CID 54115818) is 2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid.
What is the SMILES notation for 2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid?
The canonical SMILES for 2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid is CCC(C(=O)O)N(C(=O)Cc1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid?
The InChIKey is NKGXFLLQAUDTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-2-16(18(23)24)21(15-8-4-7-14(20)11-15)17(22)10-12-5-3-6-13(19)9-12/h3-9,11,16H,2,10H2,1H3,(H,23,24).
What are the key properties of 2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid?
2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid has a molecular weight of 333.33 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-[2-(3-fluorophenyl)acetyl]anilino)butanoic acid is sourced from PubChem (CID 54115818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).