N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine

C17H25F2NO — CID 114933661

IUPACN-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(Cc2c(F)cccc2F)CCOCC1
InChIInChI=1S/C17H25F2NO/c1-13(2)11-20-12-17(6-8-21-9-7-17)10-14-15(18)4-3-5-16(14)19/h3-5,13,20H,6-12H2,1-2H3
InChIKeyDITDXSINYJOPDT-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.55
Rot. Bonds6

About N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine

N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 114933661) has the molecular formula C17H25F2NO and a molecular weight of 297.39 g/mol. Its IUPAC name is N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID114933661
Molecular FormulaC17H25F2NO
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC NameN-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(Cc2c(F)cccc2F)CCOCC1
InChIInChI=1S/C17H25F2NO/c1-13(2)11-20-12-17(6-8-21-9-7-17)10-14-15(18)4-3-5-16(14)19/h3-5,13,20H,6-12H2,1-2H3
InChIKeyDITDXSINYJOPDT-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine (CID 114933661) is N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1(Cc2c(F)cccc2F)CCOCC1.
What is the InChIKey of N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is DITDXSINYJOPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO/c1-13(2)11-20-12-17(6-8-21-9-7-17)10-14-15(18)4-3-5-16(14)19/h3-5,13,20H,6-12H2,1-2H3.
What are the key properties of N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine?
N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 297.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-difluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114933661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).