N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine

C12H16F2N2O3 — CID 54939521

IUPACN-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc([N+](=O)[O-])ccc1OCC(F)F
InChIInChI=1S/C12H16F2N2O3/c1-8(2)15-6-9-5-10(16(17)18)3-4-11(9)19-7-12(13)14/h3-5,8,12,15H,6-7H2,1-2H3
InChIKeyIHBQZRBPPZMNDO-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.74
Rot. Bonds7

About N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine

N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine (PubChem CID 54939521) has the molecular formula C12H16F2N2O3 and a molecular weight of 274.27 g/mol. Its IUPAC name is N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine
PubChem CID54939521
Molecular FormulaC12H16F2N2O3
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC NameN-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc([N+](=O)[O-])ccc1OCC(F)F
InChIInChI=1S/C12H16F2N2O3/c1-8(2)15-6-9-5-10(16(17)18)3-4-11(9)19-7-12(13)14/h3-5,8,12,15H,6-7H2,1-2H3
InChIKeyIHBQZRBPPZMNDO-UHFFFAOYSA-N
XLogP2.74
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 60889202
2-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]acetonitrile
CID 60889980
N-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]propan-2-amine
CID 54939567
N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
CID 54939519
N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60889783
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
CID 82003857
3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 111448495
3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
CID 82849676
N-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890
N-[[2-(difluoromethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 55148367
N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine
CID 82925925

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine (CID 54939521) is N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine is CC(C)NCc1cc([N+](=O)[O-])ccc1OCC(F)F.
What is the InChIKey of N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine?
The InChIKey is IHBQZRBPPZMNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3/c1-8(2)15-6-9-5-10(16(17)18)3-4-11(9)19-7-12(13)14/h3-5,8,12,15H,6-7H2,1-2H3.
What are the key properties of N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine?
N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine has a molecular weight of 274.27 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine is sourced from PubChem (CID 54939521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).