N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine

C12H17F2NO — CID 114782953

IUPACN-benzyl-3-(2,2-difluoroethoxy)propan-1-amine
SMILESFC(F)COCCCNCc1ccccc1
InChIInChI=1S/C12H17F2NO/c13-12(14)10-16-8-4-7-15-9-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2
InChIKeyBHIWSXSOXIBXAG-UHFFFAOYSA-N
MW229.27 g/mol
LogP2.45
Rot. Bonds8

About N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine

N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine (PubChem CID 114782953) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2,2-difluoroethoxy)propan-1-amine
PubChem CID114782953
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC NameN-benzyl-3-(2,2-difluoroethoxy)propan-1-amine
SMILESFC(F)COCCCNCc1ccccc1
InChIInChI=1S/C12H17F2NO/c13-12(14)10-16-8-4-7-15-9-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2
InChIKeyBHIWSXSOXIBXAG-UHFFFAOYSA-N
XLogP2.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.45
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

4-[3-(benzylamino)propoxy]butanenitrile
CID 114782907
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-[[3-(difluoromethyl)phenyl]methyl]-3-(2-methylpropoxy)propan-1-amine
CID 115526053
N-benzyl-3-[(3-fluorophenyl)methoxy]propan-1-amine
CID 114782944
N-benzyl-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106450220
N-benzyl-3-(1,1,2,2,2-pentafluoroethoxy)propan-1-amine
CID 75529792
2-(2,2-difluoroethoxy)-N-[[3-(methoxymethyl)phenyl]methyl]ethanamine
CID 103081000
N-benzyl-3-[(5-bromothiophen-2-yl)methoxy]propan-1-amine
CID 114782979
N-benzyl-3-(1,2-oxazol-5-ylmethoxy)propan-1-amine
CID 114783023
3-[3-(benzylamino)propoxymethyl]phenol
CID 114782855
N-benzyl-3-(cyclohexylmethoxy)propan-1-amine
CID 114782937
N-benzyl-3-(2-methylsulfonylethoxy)propan-1-amine
CID 114782832

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine?
The IUPAC name of N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine (CID 114782953) is N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine?
The canonical SMILES for N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine is FC(F)COCCCNCc1ccccc1.
What is the InChIKey of N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine?
The InChIKey is BHIWSXSOXIBXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO/c13-12(14)10-16-8-4-7-15-9-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2.
What are the key properties of N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine?
N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine has a molecular weight of 229.27 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2,2-difluoroethoxy)propan-1-amine is sourced from PubChem (CID 114782953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).