N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine

C13H25F2NO — CID 82006855

IUPACN-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1(OCC(F)F)CCCCCC1
InChIInChI=1S/C13H25F2NO/c1-2-9-16-11-13(17-10-12(14)15)7-5-3-4-6-8-13/h12,16H,2-11H2,1H3
InChIKeySXDKXVSCBVLCLJ-UHFFFAOYSA-N
MW249.34 g/mol
LogP3.36
Rot. Bonds7

About N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine

N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine (PubChem CID 82006855) has the molecular formula C13H25F2NO and a molecular weight of 249.34 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine
PubChem CID82006855
Molecular FormulaC13H25F2NO
Molecular Weight249.34 g/mol
Exact Mass249.19
IUPAC NameN-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1(OCC(F)F)CCCCCC1
InChIInChI=1S/C13H25F2NO/c1-2-9-16-11-13(17-10-12(14)15)7-5-3-4-6-8-13/h12,16H,2-11H2,1H3
InChIKeySXDKXVSCBVLCLJ-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 53.36
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 N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine (CID 82006855) is N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine is CCCNCC1(OCC(F)F)CCCCCC1.
What is the InChIKey of N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine?
The InChIKey is SXDKXVSCBVLCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO/c1-2-9-16-11-13(17-10-12(14)15)7-5-3-4-6-8-13/h12,16H,2-11H2,1H3.
What are the key properties of N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine?
N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine has a molecular weight of 249.34 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethoxy)cycloheptyl]methyl]propan-1-amine is sourced from PubChem (CID 82006855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).