N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine

C13H19F2NO2 — CID 113328759

IUPACN-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine
SMILESCOC(OC)C(C)NCc1cccc(C(F)F)c1
InChIInChI=1S/C13H19F2NO2/c1-9(13(17-2)18-3)16-8-10-5-4-6-11(7-10)12(14)15/h4-7,9,12-13,16H,8H2,1-3H3
InChIKeyKACHJCWNOZMYAF-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.72
Rot. Bonds7

About N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine

N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine (PubChem CID 113328759) has the molecular formula C13H19F2NO2 and a molecular weight of 259.30 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine
PubChem CID113328759
Molecular FormulaC13H19F2NO2
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine
SMILESCOC(OC)C(C)NCc1cccc(C(F)F)c1
InChIInChI=1S/C13H19F2NO2/c1-9(13(17-2)18-3)16-8-10-5-4-6-11(7-10)12(14)15/h4-7,9,12-13,16H,8H2,1-3H3
InChIKeyKACHJCWNOZMYAF-UHFFFAOYSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(difluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 115526569
N-[[3-(difluoromethyl)phenyl]methyl]hexan-2-amine
CID 115526455
N-[[3-(difluoromethyl)phenyl]methyl]hex-1-yn-3-amine
CID 114160795
N-[(3-fluorophenyl)methyl]-3-methoxybutan-2-amine
CID 115708475
1-(3,4-dichlorophenyl)-N-[[3-(difluoromethyl)phenyl]methyl]ethanamine
CID 115526020
N-[[3-(difluoromethyl)phenyl]methyl]prop-2-yn-1-amine
CID 115525876
N-[[3-(difluoromethyl)phenyl]methyl]-1-piperidin-1-ylpropan-2-amine
CID 115526298
N-[[3-(difluoromethyl)phenyl]methyl]-1-(2H-tetrazol-5-yl)ethanamine
CID 113328734
1-cyclopropyl-N-[[3-(difluoromethyl)phenyl]methyl]butan-2-amine
CID 113328756
N-[[3-(difluoromethyl)phenyl]methyl]-2-methylbutan-2-amine
CID 115525884
N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline
CID 115526484
(2R)-2-[[3-(difluoromethyl)phenyl]methylamino]-3-phenylpropan-1-ol
CID 107860721

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine (CID 113328759) is N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine is COC(OC)C(C)NCc1cccc(C(F)F)c1.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine?
The InChIKey is KACHJCWNOZMYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2/c1-9(13(17-2)18-3)16-8-10-5-4-6-11(7-10)12(14)15/h4-7,9,12-13,16H,8H2,1-3H3.
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine?
N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine has a molecular weight of 259.30 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]methyl]-1,1-dimethoxypropan-2-amine is sourced from PubChem (CID 113328759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).