6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane

C20H35F2NO — CID 164875306

IUPAC6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane
SMILESCCC.CCCNCCCCCCOCC(F)(F)c1ccccc1
InChIInChI=1S/C17H27F2NO.C3H8/c1-2-12-20-13-8-3-4-9-14-21-15-17(18,19)16-10-6-5-7-11-16;1-3-2/h5-7,10-11,20H,2-4,8-9,12-15H2,1H3;3H2,1-2H3
InChIKeyOMVVCJVKSZXJCP-UHFFFAOYSA-N
MW343.50 g/mol
LogP5.77
Rot. Bonds12

About 6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane

6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane (PubChem CID 164875306) has the molecular formula C20H35F2NO and a molecular weight of 343.50 g/mol. Its IUPAC name is 6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane.

Molecular Properties

Compound Name6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane
PubChem CID164875306
Molecular FormulaC20H35F2NO
Molecular Weight343.50 g/mol
Exact Mass343.27
IUPAC Name6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane
SMILESCCC.CCCNCCCCCCOCC(F)(F)c1ccccc1
InChIInChI=1S/C17H27F2NO.C3H8/c1-2-12-20-13-8-3-4-9-14-21-15-17(18,19)16-10-6-5-7-11-16;1-3-2/h5-7,10-11,20H,2-4,8-9,12-15H2,1H3;3H2,1-2H3
InChIKeyOMVVCJVKSZXJCP-UHFFFAOYSA-N
XLogP5.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane?
The IUPAC name of 6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane (CID 164875306) is 6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane.
What is the SMILES notation for 6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane?
The canonical SMILES for 6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane is CCC.CCCNCCCCCCOCC(F)(F)c1ccccc1.
What is the InChIKey of 6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane?
The InChIKey is OMVVCJVKSZXJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO.C3H8/c1-2-12-20-13-8-3-4-9-14-21-15-17(18,19)16-10-6-5-7-11-16;1-3-2/h5-7,10-11,20H,2-4,8-9,12-15H2,1H3;3H2,1-2H3.
What are the key properties of 6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane?
6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane has a molecular weight of 343.50 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoro-2-phenylethoxy)-N-propylhexan-1-amine;propane is sourced from PubChem (CID 164875306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).