3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate

C9H12FNO2S — CID 81114861

IUPAC3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCCF)cc1N
InChIInChI=1S/C9H12FNO2S/c1-6-7(11)5-8(14-6)9(12)13-4-2-3-10/h5H,2-4,11H2,1H3
InChIKeyMTVSKPLVIRXXRR-UHFFFAOYSA-N
MW217.26 g/mol
LogP2.16
Rot. Bonds4

About 3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate

3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate (PubChem CID 81114861) has the molecular formula C9H12FNO2S and a molecular weight of 217.26 g/mol. Its IUPAC name is 3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate
PubChem CID81114861
Molecular FormulaC9H12FNO2S
Molecular Weight217.26 g/mol
Exact Mass217.06
IUPAC Name3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCCCF)cc1N
InChIInChI=1S/C9H12FNO2S/c1-6-7(11)5-8(14-6)9(12)13-4-2-3-10/h5H,2-4,11H2,1H3
InChIKeyMTVSKPLVIRXXRR-UHFFFAOYSA-N
XLogP2.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate?
The IUPAC name of 3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate (CID 81114861) is 3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate.
What is the SMILES notation for 3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate?
The canonical SMILES for 3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate is Cc1sc(C(=O)OCCCF)cc1N.
What is the InChIKey of 3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate?
The InChIKey is MTVSKPLVIRXXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO2S/c1-6-7(11)5-8(14-6)9(12)13-4-2-3-10/h5H,2-4,11H2,1H3.
What are the key properties of 3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate?
3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate has a molecular weight of 217.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 4-amino-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 81114861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).