5-(2-carboxyethylamino)-2-fluorobenzoic acid

C10H10FNO4 — CID 82539644

IUPAC5-(2-carboxyethylamino)-2-fluorobenzoic acid
SMILESO=C(O)CCNc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C10H10FNO4/c11-8-2-1-6(5-7(8)10(15)16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)(H,15,16)
InChIKeyZOFOTPIKFDNLIE-UHFFFAOYSA-N
MW227.19 g/mol
LogP1.41
Rot. Bonds5

About 5-(2-carboxyethylamino)-2-fluorobenzoic acid

5-(2-carboxyethylamino)-2-fluorobenzoic acid (PubChem CID 82539644) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is 5-(2-carboxyethylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(2-carboxyethylamino)-2-fluorobenzoic acid
PubChem CID82539644
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name5-(2-carboxyethylamino)-2-fluorobenzoic acid
SMILESO=C(O)CCNc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C10H10FNO4/c11-8-2-1-6(5-7(8)10(15)16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)(H,15,16)
InChIKeyZOFOTPIKFDNLIE-UHFFFAOYSA-N
XLogP1.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 61228436
2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
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5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
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5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
5-(3,4-difluoroanilino)pentanoic acid
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2-fluoro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 82539161
2-fluoro-5-(furan-3-ylmethylamino)benzoic acid
CID 63204868
2-fluoro-5-(1H-pyrrol-3-ylmethylamino)benzoic acid
CID 66410049
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
5-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 43728012
5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
CID 114327952
(3-carboxy-4-fluorophenyl)-oxosulfanium
CID 175352583

Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxyethylamino)-2-fluorobenzoic acid?
The IUPAC name of 5-(2-carboxyethylamino)-2-fluorobenzoic acid (CID 82539644) is 5-(2-carboxyethylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(2-carboxyethylamino)-2-fluorobenzoic acid?
The canonical SMILES for 5-(2-carboxyethylamino)-2-fluorobenzoic acid is O=C(O)CCNc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-(2-carboxyethylamino)-2-fluorobenzoic acid?
The InChIKey is ZOFOTPIKFDNLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4/c11-8-2-1-6(5-7(8)10(15)16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 5-(2-carboxyethylamino)-2-fluorobenzoic acid?
5-(2-carboxyethylamino)-2-fluorobenzoic acid has a molecular weight of 227.19 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxyethylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 82539644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).