4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid

C17H13F6NO2S2 — CID 102099732

IUPAC4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(CN)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H13F6NO2S2/c1-6-9(3-8(5-24)27-6)12-13(10-4-11(14(25)26)28-7(10)2)16(20,21)17(22,23)15(12,18)19/h3-4H,5,24H2,1-2H3,(H,25,26)
InChIKeyVENXBODHALUBLB-UHFFFAOYSA-N
MW441.42 g/mol
LogP5.41
Rot. Bonds4

About 4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid

4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid (PubChem CID 102099732) has the molecular formula C17H13F6NO2S2 and a molecular weight of 441.42 g/mol. Its IUPAC name is 4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
PubChem CID102099732
Molecular FormulaC17H13F6NO2S2
Molecular Weight441.42 g/mol
Exact Mass441.03
IUPAC Name4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(CN)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C17H13F6NO2S2/c1-6-9(3-8(5-24)27-6)12-13(10-4-11(14(25)26)28-7(10)2)16(20,21)17(22,23)15(12,18)19/h3-4H,5,24H2,1-2H3,(H,25,26)
InChIKeyVENXBODHALUBLB-UHFFFAOYSA-N
XLogP5.41
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.42
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-Matida
CID 10398360
4,4'-(Perfluorocyclopent-1-ene-1,2-diyl)bis(5-methylthiophene-2-carboxylic acid)
CID 102076934
1,2-Bis(2-ethylthio-5-carboxy-3-thienyl)perfluorocyclopentene
CID 15363858
1-[5-(1-Aminoethyl)thiophen-2-yl]-2-[3-(trifluoromethyl)phenyl]ethanone;5-propan-2-ylthiophene-2-carboxylic acid;1-(5-propan-2-ylthiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 157904176
5-[4-(3,3,4,4,5,5-Hexafluoro-2-methylcyclopenten-1-yl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 163589885
4-[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid
CID 66512662
4-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]thiophene-2-carboxylic acid
CID 66512663
3-[2-(2-Carboxy-5-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
CID 101483403
4-[3,3,4,4,5,5-Hexafluoro-2-(5-formyl-2-methylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid
CID 102099730
4-[2-[5-(Aminomethyl)-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophene-2-carboxylic acid
CID 102099734
4-[1-(5-Carboxy-2-methylthiophen-3-yl)-1,1,2,3,3,4,4,5,5,5-decafluoropentan-2-yl]-5-methylthiophene-2-carboxylic acid
CID 102312787
5-Methyl-4-[(2,2,2-trifluoroethoxyamino)methyl]thiophene-2-carboxylic acid
CID 103261668

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid (CID 102099732) is 4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid is Cc1sc(CN)cc1C1=C(c2cc(C(=O)O)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is VENXBODHALUBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NO2S2/c1-6-9(3-8(5-24)27-6)12-13(10-4-11(14(25)26)28-7(10)2)16(20,21)17(22,23)15(12,18)19/h3-4H,5,24H2,1-2H3,(H,25,26).
What are the key properties of 4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid?
4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 441.42 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(aminomethyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102099732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).