2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid

C14H13F2NO2S — CID 63993254

IUPAC2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
SMILESCc1ccsc1C(C)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C14H13F2NO2S/c1-7-3-4-20-13(7)8(2)17-12-5-9(14(18)19)10(15)6-11(12)16/h3-6,8,17H,1-2H3,(H,18,19)
InChIKeyITMPCQFKBFAAAJ-UHFFFAOYSA-N
MW297.33 g/mol
LogP4.21
Rot. Bonds4

About 2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid

2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid (PubChem CID 63993254) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
PubChem CID63993254
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
SMILESCc1ccsc1C(C)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C14H13F2NO2S/c1-7-3-4-20-13(7)8(2)17-12-5-9(14(18)19)10(15)6-11(12)16/h3-6,8,17H,1-2H3,(H,18,19)
InChIKeyITMPCQFKBFAAAJ-UHFFFAOYSA-N
XLogP4.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzamide
CID 63990643
4-bromo-2,5-difluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 107609537
2,3,4-trifluoro-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993191
5-fluoro-2-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63993598
4-methoxy-3-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid
CID 63992893
5-[1-(5-ethylthiophen-2-yl)ethylamino]-2,4-difluorobenzoic acid
CID 61335529
2,4-difluoro-5-(1-pyridin-2-ylethylamino)benzoic acid
CID 43737120
methyl 2-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
CID 63991837
2,6-difluoro-3-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 82818791
2,4-difluoro-5-[1-(1-methylcyclopropyl)ethylamino]benzoic acid
CID 43737134
2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629535
4-chloro-N-[1-(3-methylthiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 63990811

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid?
The IUPAC name of 2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid (CID 63993254) is 2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid is Cc1ccsc1C(C)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid?
The InChIKey is ITMPCQFKBFAAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-7-3-4-20-13(7)8(2)17-12-5-9(14(18)19)10(15)6-11(12)16/h3-6,8,17H,1-2H3,(H,18,19).
What are the key properties of 2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid?
2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid has a molecular weight of 297.33 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[1-(3-methylthiophen-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 63993254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).