5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid

C14H14FNO2S — CID 63378156

IUPAC5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccc(C(=O)O)s1)c1ccc(F)cc1
InChIInChI=1S/C14H14FNO2S/c1-2-16(11-5-3-10(15)4-6-11)9-12-7-8-13(19-12)14(17)18/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyMTEMBWWSNFKGKE-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.61
Rot. Bonds5

About 5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid

5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 63378156) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid
PubChem CID63378156
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccc(C(=O)O)s1)c1ccc(F)cc1
InChIInChI=1S/C14H14FNO2S/c1-2-16(11-5-3-10(15)4-6-11)9-12-7-8-13(19-12)14(17)18/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyMTEMBWWSNFKGKE-UHFFFAOYSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(N-ethyl-2-methylanilino)methyl]thiophene-2-carboxylic acid
CID 63378349
5-[[(5-chloro-3-pyridinyl)-ethylamino]methyl]thiophene-2-carboxylic acid
CID 123741284
5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 55183444
N,N-diethyl-4-fluoroaniline
CID 592416
5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid
CID 103189702
5-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63377918
5-(2-oxopropyl)thiophene-2-carboxylic acid
CID 58339018
5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid
CID 63378033
4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80728060
N-[4-(diethylamino)phenyl]-N'-(4-fluorophenyl)oxamide
CID 108512632
5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
CID 63378189
5-[[2-(dimethylamino)ethyl-propylamino]methyl]thiophene-2-carboxylic acid
CID 63377960

Frequently Asked Questions

What is the IUPAC name of 5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid (CID 63378156) is 5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid is CCN(Cc1ccc(C(=O)O)s1)c1ccc(F)cc1.
What is the InChIKey of 5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is MTEMBWWSNFKGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-2-16(11-5-3-10(15)4-6-11)9-12-7-8-13(19-12)14(17)18/h3-8H,2,9H2,1H3,(H,17,18).
What are the key properties of 5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid?
5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63378156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).