(E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal

C11H9F3N2O2 — CID 178133677

IUPAC(E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal
SMILESN/C=C(C=O)\C=N\c1cc(F)ccc1OC(F)F
InChIInChI=1S/C11H9F3N2O2/c12-8-1-2-10(18-11(13)14)9(3-8)16-5-7(4-15)6-17/h1-6,11H,15H2/b7-4+,16-5+
InChIKeyKRDFVGXJDRSSSG-BJPNUXQYSA-N
MW258.20 g/mol
LogP2.17
Rot. Bonds5

About (E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal

(E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal (PubChem CID 178133677) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is (E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal
PubChem CID178133677
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name(E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal
SMILESN/C=C(C=O)\C=N\c1cc(F)ccc1OC(F)F
InChIInChI=1S/C11H9F3N2O2/c12-8-1-2-10(18-11(13)14)9(3-8)16-5-7(4-15)6-17/h1-6,11H,15H2/b7-4+,16-5+
InChIKeyKRDFVGXJDRSSSG-BJPNUXQYSA-N
XLogP2.17
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[[2-(difluoromethoxy)-5-fluorophenyl]methylidene]hydroxylamine
CID 122163966
1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine
CID 168605210
1-(difluoromethoxy)-2,4-difluorobenzene
CID 18344090
[[2-(difluoromethoxy)-5-fluorophenyl]methylideneamino]urea
CID 168534079
3-[2-(difluoromethoxy)-4-fluorophenyl]prop-2-enal
CID 169459540
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
1-(difluoromethoxy)-4-fluoro-2-methylbenzene
CID 46311597
[2-(difluoromethoxy)-5-fluorophenyl]boronic acid
CID 43145368
1-chloro-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 131320774
1-[2-(difluoromethoxy)-5-fluorophenyl]propan-2-one
CID 118813115
2-bromo-1-[2-(difluoromethoxy)-5-fluorophenyl]propan-1-one
CID 134619294
1-[2-(difluoromethoxy)-4-fluorophenyl]-N-methylmethanimine
CID 162605001

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal?
The IUPAC name of (E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal (CID 178133677) is (E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal.
What is the SMILES notation for (E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal?
The canonical SMILES for (E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal is N/C=C(C=O)\C=N\c1cc(F)ccc1OC(F)F.
What is the InChIKey of (E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal?
The InChIKey is KRDFVGXJDRSSSG-BJPNUXQYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c12-8-1-2-10(18-11(13)14)9(3-8)16-5-7(4-15)6-17/h1-6,11H,15H2/b7-4+,16-5+.
What are the key properties of (E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal?
(E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal has a molecular weight of 258.20 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[[2-(difluoromethoxy)-5-fluorophenyl]iminomethyl]prop-2-enal is sourced from PubChem (CID 178133677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).