2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid

C14H18FNO4 — CID 115956001

IUPAC2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
SMILESCCN(CC)C(=O)C(C)Oc1c(F)cccc1C(=O)O
InChIInChI=1S/C14H18FNO4/c1-4-16(5-2)13(17)9(3)20-12-10(14(18)19)7-6-8-11(12)15/h6-9H,4-5H2,1-3H3,(H,18,19)
InChIKeyPDQLLUWGGKTFHY-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.16
Rot. Bonds6

About 2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid

2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid (PubChem CID 115956001) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
PubChem CID115956001
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
SMILESCCN(CC)C(=O)C(C)Oc1c(F)cccc1C(=O)O
InChIInChI=1S/C14H18FNO4/c1-4-16(5-2)13(17)9(3)20-12-10(14(18)19)7-6-8-11(12)15/h6-9H,4-5H2,1-3H3,(H,18,19)
InChIKeyPDQLLUWGGKTFHY-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-2-pentan-2-yloxybenzoic acid
CID 102980945
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CID 103487194
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CID 55101618
3-fluoro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 66276514
2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid
CID 112612134
3-fluoro-2-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 115956076
2-butoxy-3-fluorobenzoic acid
CID 62648647
2-(3-amino-2-methyl-3-oxopropoxy)-3-fluorobenzoic acid
CID 112612114
N,N-diethyl-2-(3-methoxyphenoxy)propanamide
CID 19203980
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
3-fluoro-2-(2-propan-2-ylphenoxy)benzoic acid
CID 62650459
2-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
CID 43471727

Frequently Asked Questions

What is the IUPAC name of 2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid?
The IUPAC name of 2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid (CID 115956001) is 2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid.
What is the SMILES notation for 2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid?
The canonical SMILES for 2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid is CCN(CC)C(=O)C(C)Oc1c(F)cccc1C(=O)O.
What is the InChIKey of 2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid?
The InChIKey is PDQLLUWGGKTFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-4-16(5-2)13(17)9(3)20-12-10(14(18)19)7-6-8-11(12)15/h6-9H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid?
2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid has a molecular weight of 283.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(diethylamino)-1-oxopropan-2-yl]oxy-3-fluorobenzoic acid is sourced from PubChem (CID 115956001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).