2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid

C12H16FNO3 — CID 79522042

IUPAC2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
SMILESCCOCC(C)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H16FNO3/c1-3-17-7-8(2)14-10-6-4-5-9(13)11(10)12(15)16/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyPSDWYNHMHUWGNQ-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.36
Rot. Bonds6

About 2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid

2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid (PubChem CID 79522042) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
PubChem CID79522042
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
SMILESCCOCC(C)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C12H16FNO3/c1-3-17-7-8(2)14-10-6-4-5-9(13)11(10)12(15)16/h4-6,8,14H,3,7H2,1-2H3,(H,15,16)
InChIKeyPSDWYNHMHUWGNQ-UHFFFAOYSA-N
XLogP2.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-(1-ethoxypropan-2-ylamino)benzoic acid
CID 62710680
2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
CID 79512135
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
CID 79511012
2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
CID 79511640
2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
2-[2-(dimethylamino)propylamino]-6-fluorobenzoic acid
CID 79522672
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid
CID 61498833
2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 114152202
2-fluoro-6-(propylamino)benzoic acid
CID 79522268
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid
CID 79522755
6-(1-ethoxypropan-2-ylamino)pyridine-2-carboxylic acid
CID 62240918

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid?
The IUPAC name of 2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid (CID 79522042) is 2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid?
The canonical SMILES for 2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid is CCOCC(C)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid?
The InChIKey is PSDWYNHMHUWGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-3-17-7-8(2)14-10-6-4-5-9(13)11(10)12(15)16/h4-6,8,14H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid?
2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid has a molecular weight of 241.26 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid is sourced from PubChem (CID 79522042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).