5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid

C14H18FNO4 — CID 115297841

IUPAC5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid
SMILESCC(C)CCNC(=O)COc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H18FNO4/c1-9(2)5-6-16-13(17)8-20-12-4-3-10(15)7-11(12)14(18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZJJYHFQQRXHURK-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.07
Rot. Bonds7

About 5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid

5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid (PubChem CID 115297841) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid
PubChem CID115297841
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid
SMILESCC(C)CCNC(=O)COc1ccc(F)cc1C(=O)O
InChIInChI=1S/C14H18FNO4/c1-9(2)5-6-16-13(17)8-20-12-4-3-10(15)7-11(12)14(18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZJJYHFQQRXHURK-UHFFFAOYSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid
CID 43214287
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-(3-methylbutyl)acetamide
CID 107698300
2-(4-bromo-2-fluorophenoxy)-N-(3-methylbutyl)acetamide
CID 78766268
2-(2-acetyl-4-fluorophenoxy)-N-propylacetamide
CID 71628000
2-(carboxymethoxy)-5-fluorobenzoic acid
CID 13013035
2-[2-(aminomethyl)-3-fluorophenoxy]-N-(3-methylbutyl)acetamide
CID 61486884
2-(2-carbamothioylphenoxy)-N-(3-methylbutyl)acetamide
CID 24698242
2-(4-bromo-2-propan-2-ylphenoxy)-N-(3-methylbutyl)acetamide
CID 115401978
5-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-methylpentanoic acid
CID 104682587
5-methyl-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 45304092
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(3-methylbutyl)acetamide
CID 63365838
5-chloro-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 43216932

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid (CID 115297841) is 5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid is CC(C)CCNC(=O)COc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is ZJJYHFQQRXHURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-9(2)5-6-16-13(17)8-20-12-4-3-10(15)7-11(12)14(18)19/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid?
5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 283.30 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(3-methylbutylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 115297841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).