6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate

C12H16F3NO2 — CID 171341955

IUPAC6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCCCCCC(F)(F)F
InChIInChI=1S/C12H16F3NO2/c1-16-8-5-6-10(16)11(17)18-9-4-2-3-7-12(13,14)15/h5-6,8H,2-4,7,9H2,1H3
InChIKeyKOJJQXMVZSTVPZ-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.30
Rot. Bonds6

About 6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate

6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate (PubChem CID 171341955) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate
PubChem CID171341955
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCCCCCC(F)(F)F
InChIInChI=1S/C12H16F3NO2/c1-16-8-5-6-10(16)11(17)18-9-4-2-3-7-12(13,14)15/h5-6,8H,2-4,7,9H2,1H3
InChIKeyKOJJQXMVZSTVPZ-UHFFFAOYSA-N
XLogP3.30
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of 6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate (CID 171341955) is 6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for 6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCCCCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate?
The InChIKey is KOJJQXMVZSTVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2/c1-16-8-5-6-10(16)11(17)18-9-4-2-3-7-12(13,14)15/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of 6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate?
6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate has a molecular weight of 263.26 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluorohexyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 171341955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).