5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid

C15H15F2NO2S — CID 61335529

IUPAC5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid
SMILESCCc1ccc(C(C)Nc2cc(C(=O)O)c(F)cc2F)s1
InChIInChI=1S/C15H15F2NO2S/c1-3-9-4-5-14(21-9)8(2)18-13-6-10(15(19)20)11(16)7-12(13)17/h4-8,18H,3H2,1-2H3,(H,19,20)
InChIKeyHFQKOEXHZNRBEM-UHFFFAOYSA-N
MW311.35 g/mol
LogP4.46
Rot. Bonds5

About 5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid

5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid (PubChem CID 61335529) has the molecular formula C15H15F2NO2S and a molecular weight of 311.35 g/mol. Its IUPAC name is 5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid
PubChem CID61335529
Molecular FormulaC15H15F2NO2S
Molecular Weight311.35 g/mol
Exact Mass311.08
IUPAC Name5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid
SMILESCCc1ccc(C(C)Nc2cc(C(=O)O)c(F)cc2F)s1
InChIInChI=1S/C15H15F2NO2S/c1-3-9-4-5-14(21-9)8(2)18-13-6-10(15(19)20)11(16)7-12(13)17/h4-8,18H,3H2,1-2H3,(H,19,20)
InChIKeyHFQKOEXHZNRBEM-UHFFFAOYSA-N
XLogP4.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(5-ethylthiophen-2-yl)ethylamino]-4-fluorobenzoic acid
CID 61335160
5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 62346258
4-[1-(5-ethylthiophen-2-yl)ethylamino]benzoic acid
CID 61333563
2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
CID 63993254
N-[1-(5-ethylthiophen-2-yl)ethyl]-3-fluoro-2-iodoaniline
CID 114258374
2-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-5-fluoroaniline
CID 107633198
2,4-difluoro-5-(1-pyridin-2-ylethylamino)benzoic acid
CID 43737120
2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629535
3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 104775686
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 107572802
2,6-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 83078059

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid (CID 61335529) is 5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid is CCc1ccc(C(C)Nc2cc(C(=O)O)c(F)cc2F)s1.
What is the InChIKey of 5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid?
The InChIKey is HFQKOEXHZNRBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO2S/c1-3-9-4-5-14(21-9)8(2)18-13-6-10(15(19)20)11(16)7-12(13)17/h4-8,18H,3H2,1-2H3,(H,19,20).
What are the key properties of 5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid?
5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid has a molecular weight of 311.35 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 61335529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).