(E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine

C12H15F2NO — CID 20584648

IUPAC(E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine
SMILESCC(C)(C)/C=N/OCc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO/c1-12(2,3)8-15-16-7-9-4-5-10(13)11(14)6-9/h4-6,8H,7H2,1-3H3/b15-8+
InChIKeyZKFZYMSYFBWRGV-OVCLIPMQSA-N
MW227.25 g/mol
LogP3.51
Rot. Bonds3

About (E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine

(E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine (PubChem CID 20584648) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is (E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine.

Molecular Properties

Compound Name(E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine
PubChem CID20584648
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name(E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine
SMILESCC(C)(C)/C=N/OCc1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO/c1-12(2,3)8-15-16-7-9-4-5-10(13)11(14)6-9/h4-6,8H,7H2,1-3H3/b15-8+
InChIKeyZKFZYMSYFBWRGV-OVCLIPMQSA-N
XLogP3.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Propanone, O-(phenylmethyl)oxime
CID 18803
Acetaldehyde-O-pentafluorobenzyloxime
CID 195097
n-Propanal, o-[(pentafluorophenyl)methyl]oxime
CID 602546
Valeraldehyde-O-pentafluorophenylmethyl-oxime
CID 9603564
Acrolein O-pentafluorophenylmethyl-oxime
CID 13828263
Propionaldehyde O-pentafluorophenylmethyl-oxime
CID 9603551
Pentanal O-pentafluorophenylmethyl-oxime
CID 602561
Crotonaldehyde-O-pentafluorophenylmethyl-oxime
CID 9603567
2-Propanone, 1,1,1,3,3,3-hexafluoro-, o-(phenylmethyl)oxime
CID 561263
5-(2-Fluorophenyl)-4,5-dihydroisoxazole
CID 129838346
N-phenylmethoxymethanimine
CID 561610
O-benzylbenzaldoxime
CID 561973

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine?
The IUPAC name of (E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine (CID 20584648) is (E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine.
What is the SMILES notation for (E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine?
The canonical SMILES for (E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine is CC(C)(C)/C=N/OCc1ccc(F)c(F)c1.
What is the InChIKey of (E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine?
The InChIKey is ZKFZYMSYFBWRGV-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-12(2,3)8-15-16-7-9-4-5-10(13)11(14)6-9/h4-6,8H,7H2,1-3H3/b15-8+.
What are the key properties of (E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine?
(E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine has a molecular weight of 227.25 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3,4-difluorophenyl)methoxy]-2,2-dimethylpropan-1-imine is sourced from PubChem (CID 20584648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).