3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine

C11H22F2INO — CID 138656871

IUPAC3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine
SMILESCC(I)NCCC(F)(F)CCOC(C)(C)C
InChIInChI=1S/C11H22F2INO/c1-9(14)15-7-5-11(12,13)6-8-16-10(2,3)4/h9,15H,5-8H2,1-4H3
InChIKeyWIMIJFMFUGVJGQ-UHFFFAOYSA-N
MW349.20 g/mol
LogP3.59
Rot. Bonds7

About 3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine

3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine (PubChem CID 138656871) has the molecular formula C11H22F2INO and a molecular weight of 349.20 g/mol. Its IUPAC name is 3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine.

Molecular Properties

Compound Name3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine
PubChem CID138656871
Molecular FormulaC11H22F2INO
Molecular Weight349.20 g/mol
Exact Mass349.07
IUPAC Name3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine
SMILESCC(I)NCCC(F)(F)CCOC(C)(C)C
InChIInChI=1S/C11H22F2INO/c1-9(14)15-7-5-11(12,13)6-8-16-10(2,3)4/h9,15H,5-8H2,1-4H3
InChIKeyWIMIJFMFUGVJGQ-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine?
The IUPAC name of 3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine (CID 138656871) is 3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine.
What is the SMILES notation for 3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine?
The canonical SMILES for 3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine is CC(I)NCCC(F)(F)CCOC(C)(C)C.
What is the InChIKey of 3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine?
The InChIKey is WIMIJFMFUGVJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F2INO/c1-9(14)15-7-5-11(12,13)6-8-16-10(2,3)4/h9,15H,5-8H2,1-4H3.
What are the key properties of 3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine?
3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine has a molecular weight of 349.20 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-(1-iodoethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-1-amine is sourced from PubChem (CID 138656871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).