N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine

C12H15F4NO — CID 79891944

IUPACN-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCC(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO/c1-2-3-17-6-8-4-9(13)12(10(14)5-8)18-7-11(15)16/h4-5,11,17H,2-3,6-7H2,1H3
InChIKeyQYIODTDJWVBTOH-UHFFFAOYSA-N
MW265.25 g/mol
LogP3.11
Rot. Bonds7

About N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine

N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine (PubChem CID 79891944) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
PubChem CID79891944
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC NameN-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCC(F)F)c(F)c1
InChIInChI=1S/C12H15F4NO/c1-2-3-17-6-8-4-9(13)12(10(14)5-8)18-7-11(15)16/h4-5,11,17H,2-3,6-7H2,1H3
InChIKeyQYIODTDJWVBTOH-UHFFFAOYSA-N
XLogP3.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.11
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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Related Compounds

N-[(3,5-difluoro-4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 79892254
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
2-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-N,N-dimethylacetamide
CID 79891359
N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116615145
6-[2,6-difluoro-4-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702737
N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine
CID 115513284
1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol
CID 114492193
N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032859
1-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol
CID 79884097
N-[[3,5-difluoro-4-(2-methylpentoxy)phenyl]methyl]-2-methoxyethanamine
CID 79884084
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 43276745
methyl 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propanoate
CID 79892021

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine (CID 79891944) is N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine is CCCNCc1cc(F)c(OCC(F)F)c(F)c1.
What is the InChIKey of N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine?
The InChIKey is QYIODTDJWVBTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F4NO/c1-2-3-17-6-8-4-9(13)12(10(14)5-8)18-7-11(15)16/h4-5,11,17H,2-3,6-7H2,1H3.
What are the key properties of N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine?
N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine has a molecular weight of 265.25 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 79891944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).