(1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine

C12H12F2N2O — CID 142983917

IUPAC(1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine
SMILESC=C/C(OCc1c(F)cccc1F)=C(/N)N=C
InChIInChI=1S/C12H12F2N2O/c1-3-11(12(15)16-2)17-7-8-9(13)5-4-6-10(8)14/h3-6H,1-2,7,15H2/b12-11+
InChIKeyXRSCMGIWSKNLRJ-VAWYXSNFSA-N
MW238.24 g/mol
LogP2.50
Rot. Bonds5

About (1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine

(1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine (PubChem CID 142983917) has the molecular formula C12H12F2N2O and a molecular weight of 238.24 g/mol. Its IUPAC name is (1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine
PubChem CID142983917
Molecular FormulaC12H12F2N2O
Molecular Weight238.24 g/mol
Exact Mass238.09
IUPAC Name(1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine
SMILESC=C/C(OCc1c(F)cccc1F)=C(/N)N=C
InChIInChI=1S/C12H12F2N2O/c1-3-11(12(15)16-2)17-7-8-9(13)5-4-6-10(8)14/h3-6H,1-2,7,15H2/b12-11+
InChIKeyXRSCMGIWSKNLRJ-VAWYXSNFSA-N
XLogP2.50
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine?
The IUPAC name of (1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine (CID 142983917) is (1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine?
The canonical SMILES for (1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine is C=C/C(OCc1c(F)cccc1F)=C(/N)N=C.
What is the InChIKey of (1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine?
The InChIKey is XRSCMGIWSKNLRJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H12F2N2O/c1-3-11(12(15)16-2)17-7-8-9(13)5-4-6-10(8)14/h3-6H,1-2,7,15H2/b12-11+.
What are the key properties of (1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine?
(1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine has a molecular weight of 238.24 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(2,6-difluorophenyl)methoxy]-1-(methylideneamino)buta-1,3-dien-1-amine is sourced from PubChem (CID 142983917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).