2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine

C26H25F4N — CID 59157227

IUPAC2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine
SMILESC/N=C(/c1c(F)cc2c(c1F)-c1ccccc1C2)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H25F4N/c1-31-24(26(29,30)25-11-14-6-15(12-25)8-16(7-14)13-25)22-20(27)10-18-9-17-4-2-3-5-19(17)21(18)23(22)28/h2-5,10,14-16H,6-9,11-13H2,1H3/b31-24-
InChIKeyITCGVXNLUVKGGP-QLTSDVKISA-N
MW427.49 g/mol
LogP6.81
Rot. Bonds3

About 2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine

2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine (PubChem CID 59157227) has the molecular formula C26H25F4N and a molecular weight of 427.49 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine
PubChem CID59157227
Molecular FormulaC26H25F4N
Molecular Weight427.49 g/mol
Exact Mass427.19
IUPAC Name2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine
SMILESC/N=C(/c1c(F)cc2c(c1F)-c1ccccc1C2)C(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H25F4N/c1-31-24(26(29,30)25-11-14-6-15(12-25)8-16(7-14)13-25)22-20(27)10-18-9-17-4-2-3-5-19(17)21(18)23(22)28/h2-5,10,14-16H,6-9,11-13H2,1H3/b31-24-
InChIKeyITCGVXNLUVKGGP-QLTSDVKISA-N
XLogP6.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine?
The IUPAC name of 2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine (CID 59157227) is 2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine.
What is the SMILES notation for 2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine?
The canonical SMILES for 2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine is C/N=C(/c1c(F)cc2c(c1F)-c1ccccc1C2)C(F)(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine?
The InChIKey is ITCGVXNLUVKGGP-QLTSDVKISA-N. The full InChI is InChI=1S/C26H25F4N/c1-31-24(26(29,30)25-11-14-6-15(12-25)8-16(7-14)13-25)22-20(27)10-18-9-17-4-2-3-5-19(17)21(18)23(22)28/h2-5,10,14-16H,6-9,11-13H2,1H3/b31-24-.
What are the key properties of 2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine?
2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine has a molecular weight of 427.49 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(2,4-difluoro-9H-fluoren-3-yl)-2,2-difluoro-N-methylethanimine is sourced from PubChem (CID 59157227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).