4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid

C13H16FNO3 — CID 102741131

IUPAC4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid
SMILESCN(CCOc1ccc(C(=O)O)cc1F)C1CC1
InChIInChI=1S/C13H16FNO3/c1-15(10-3-4-10)6-7-18-12-5-2-9(13(16)17)8-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyGEEWCPVHCZXCFQ-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.00
Rot. Bonds6

About 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid

4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid (PubChem CID 102741131) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid
PubChem CID102741131
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid
SMILESCN(CCOc1ccc(C(=O)O)cc1F)C1CC1
InChIInChI=1S/C13H16FNO3/c1-15(10-3-4-10)6-7-18-12-5-2-9(13(16)17)8-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyGEEWCPVHCZXCFQ-UHFFFAOYSA-N
XLogP2.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid
CID 102740359
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide
CID 102740175
3-fluoro-4-(2-methoxyethoxy)benzoic acid
CID 28604965
4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid
CID 107690083
4-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
CID 102741133
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
N-[2-[2-(aminomethyl)-4-fluorophenoxy]ethyl]-N-methylcyclopropanamine
CID 102739688
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
3-fluoro-4-pent-4-enoxybenzoic acid
CID 79113489
2-[2-[cyclopropyl(methyl)amino]ethoxy]-5-fluoroaniline
CID 102739824
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116
2-[2-[cyclopropyl(methyl)amino]ethoxy]-4-ethoxy-5-fluoroaniline
CID 102739879

Frequently Asked Questions

What is the IUPAC name of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid?
The IUPAC name of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid (CID 102741131) is 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid?
The canonical SMILES for 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid is CN(CCOc1ccc(C(=O)O)cc1F)C1CC1.
What is the InChIKey of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid?
The InChIKey is GEEWCPVHCZXCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-15(10-3-4-10)6-7-18-12-5-2-9(13(16)17)8-11(12)14/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid?
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid is sourced from PubChem (CID 102741131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).