butyl 2-(N-acetyl-2-fluoroanilino)butanoate

C16H22FNO3 — CID 70134902

IUPACbutyl 2-(N-acetyl-2-fluoroanilino)butanoate
SMILESCCCCOC(=O)C(CC)N(C(C)=O)c1ccccc1F
InChIInChI=1S/C16H22FNO3/c1-4-6-11-21-16(20)14(5-2)18(12(3)19)15-10-8-7-9-13(15)17/h7-10,14H,4-6,11H2,1-3H3
InChIKeyAZUUFJYVLCARCJ-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.30
Rot. Bonds7

About butyl 2-(N-acetyl-2-fluoroanilino)butanoate

butyl 2-(N-acetyl-2-fluoroanilino)butanoate (PubChem CID 70134902) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is butyl 2-(N-acetyl-2-fluoroanilino)butanoate.

Molecular Properties

Compound Namebutyl 2-(N-acetyl-2-fluoroanilino)butanoate
PubChem CID70134902
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namebutyl 2-(N-acetyl-2-fluoroanilino)butanoate
SMILESCCCCOC(=O)C(CC)N(C(C)=O)c1ccccc1F
InChIInChI=1S/C16H22FNO3/c1-4-6-11-21-16(20)14(5-2)18(12(3)19)15-10-8-7-9-13(15)17/h7-10,14H,4-6,11H2,1-3H3
InChIKeyAZUUFJYVLCARCJ-UHFFFAOYSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
(2-fluorophenyl)-(1-hydroxypropan-2-yl)carbamic acid
CID 122651775
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
N-(2-fluorophenyl)-N-methylpentanamide
CID 174907677
1-O-butyl 4-O-[2-(2-fluorophenyl)ethyl] butanedioate
CID 91711418
(111C)butyl benzoate
CID 11994383
benzoic acid;butyl acetate
CID 67420594
butyl hydrogen carbonate;1-phenylethanone
CID 161206169
butyl 2-chloro-3-oxo-3-phenylpropanoate
CID 141499947
tridecyl 2-fluorobenzoate
CID 579690
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
butyl 2-(2-fluoroanilino)-2-oxoacetate
CID 6423021

Frequently Asked Questions

What is the IUPAC name of butyl 2-(N-acetyl-2-fluoroanilino)butanoate?
The IUPAC name of butyl 2-(N-acetyl-2-fluoroanilino)butanoate (CID 70134902) is butyl 2-(N-acetyl-2-fluoroanilino)butanoate.
What is the SMILES notation for butyl 2-(N-acetyl-2-fluoroanilino)butanoate?
The canonical SMILES for butyl 2-(N-acetyl-2-fluoroanilino)butanoate is CCCCOC(=O)C(CC)N(C(C)=O)c1ccccc1F.
What is the InChIKey of butyl 2-(N-acetyl-2-fluoroanilino)butanoate?
The InChIKey is AZUUFJYVLCARCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-4-6-11-21-16(20)14(5-2)18(12(3)19)15-10-8-7-9-13(15)17/h7-10,14H,4-6,11H2,1-3H3.
What are the key properties of butyl 2-(N-acetyl-2-fluoroanilino)butanoate?
butyl 2-(N-acetyl-2-fluoroanilino)butanoate has a molecular weight of 295.35 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(N-acetyl-2-fluoroanilino)butanoate is sourced from PubChem (CID 70134902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).