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

C14H13F2NO2S — CID 62346258

IUPAC5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
SMILESCCc1ccc(CNc2cc(C(=O)O)c(F)cc2F)s1
InChIInChI=1S/C14H13F2NO2S/c1-2-8-3-4-9(20-8)7-17-13-5-10(14(18)19)11(15)6-12(13)16/h3-6,17H,2,7H2,1H3,(H,18,19)
InChIKeyHCAUNFGBIUXUGQ-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.90
Rot. Bonds5

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

5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid (PubChem CID 62346258) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
PubChem CID62346258
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
SMILESCCc1ccc(CNc2cc(C(=O)O)c(F)cc2F)s1
InChIInChI=1S/C14H13F2NO2S/c1-2-8-3-4-9(20-8)7-17-13-5-10(14(18)19)11(15)6-12(13)16/h3-6,17H,2,7H2,1H3,(H,18,19)
InChIKeyHCAUNFGBIUXUGQ-UHFFFAOYSA-N
XLogP3.90
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-ethylthiophen-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 106006335
5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid
CID 61335529
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 102833620
2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
CID 63646043
2-[(5-ethylthiophen-2-yl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 114136294
5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid
CID 66415345
5-[(3,5-difluorophenyl)methylamino]-2,4-difluorobenzoic acid
CID 106528385
2,4-difluoro-5-[(3-methylphenyl)methylamino]benzoic acid
CID 43737084
5-[(5-bromofuran-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 43737114
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103268902
5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
CID 66473007

Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid (CID 62346258) is 5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid is CCc1ccc(CNc2cc(C(=O)O)c(F)cc2F)s1.
What is the InChIKey of 5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid?
The InChIKey is HCAUNFGBIUXUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-2-8-3-4-9(20-8)7-17-13-5-10(14(18)19)11(15)6-12(13)16/h3-6,17H,2,7H2,1H3,(H,18,19).
What are the key properties of 5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid?
5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid has a molecular weight of 297.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethylthiophen-2-yl)methylamino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 62346258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).