2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline

C11H16FN — CID 10875794

IUPAC2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline
SMILES[2H]C([2H])([2H])C(C)(Nc1cc(C)ccc1F)C([2H])([2H])[2H]
InChIInChI=1S/C11H16FN/c1-8-5-6-9(12)10(7-8)13-11(2,3)4/h5-7,13H,1-4H3/i2D3,3D3
InChIKeyAOBLFODQCJEKBZ-XERRXZQWSA-N
MW187.29 g/mol
LogP3.34
Rot. Bonds1

About 2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline

2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline (PubChem CID 10875794) has the molecular formula C11H16FN and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline.

Molecular Properties

Compound Name2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline
PubChem CID10875794
Molecular FormulaC11H16FN
Molecular Weight187.29 g/mol
Exact Mass187.16
IUPAC Name2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline
SMILES[2H]C([2H])([2H])C(C)(Nc1cc(C)ccc1F)C([2H])([2H])[2H]
InChIInChI=1S/C11H16FN/c1-8-5-6-9(12)10(7-8)13-11(2,3)4/h5-7,13H,1-4H3/i2D3,3D3
InChIKeyAOBLFODQCJEKBZ-XERRXZQWSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline?
The IUPAC name of 2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline (CID 10875794) is 2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline.
What is the SMILES notation for 2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline?
The canonical SMILES for 2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline is [2H]C([2H])([2H])C(C)(Nc1cc(C)ccc1F)C([2H])([2H])[2H].
What is the InChIKey of 2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline?
The InChIKey is AOBLFODQCJEKBZ-XERRXZQWSA-N. The full InChI is InChI=1S/C11H16FN/c1-8-5-6-9(12)10(7-8)13-11(2,3)4/h5-7,13H,1-4H3/i2D3,3D3.
What are the key properties of 2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline?
2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline has a molecular weight of 187.29 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-methylaniline is sourced from PubChem (CID 10875794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).