4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline

C11H10F7N — CID 154294288

IUPAC4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline
SMILESCNc1ccc(CC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H10F7N/c1-19-8-4-2-7(3-5-8)6-9(12,13)10(14,15)11(16,17)18/h2-5,19H,6H2,1H3
InChIKeyYDCMIGDSLVMHFU-UHFFFAOYSA-N
MW289.19 g/mol
LogP4.10
Rot. Bonds4

About 4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline

4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline (PubChem CID 154294288) has the molecular formula C11H10F7N and a molecular weight of 289.19 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline
PubChem CID154294288
Molecular FormulaC11H10F7N
Molecular Weight289.19 g/mol
Exact Mass289.07
IUPAC Name4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline
SMILESCNc1ccc(CC(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H10F7N/c1-19-8-4-2-7(3-5-8)6-9(12,13)10(14,15)11(16,17)18/h2-5,19H,6H2,1H3
InChIKeyYDCMIGDSLVMHFU-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline?
The IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline (CID 154294288) is 4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline.
What is the SMILES notation for 4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline?
The canonical SMILES for 4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline is CNc1ccc(CC(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline?
The InChIKey is YDCMIGDSLVMHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F7N/c1-19-8-4-2-7(3-5-8)6-9(12,13)10(14,15)11(16,17)18/h2-5,19H,6H2,1H3.
What are the key properties of 4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline?
4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline has a molecular weight of 289.19 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,4-heptafluorobutyl)-N-methylaniline is sourced from PubChem (CID 154294288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).