3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine

C17H20F2N4O — CID 168937333

IUPAC3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
SMILESC=N/C=C\N=C1/C=CC(CNC2=CNCC(C(F)F)=C2OC)=CC1
InChIInChI=1S/C17H20F2N4O/c1-20-7-8-22-13-5-3-12(4-6-13)9-23-15-11-21-10-14(17(18)19)16(15)24-2/h3-5,7-8,11,17,21,23H,1,6,9-10H2,2H3/b8-7-,22-13+
InChIKeyDITKOSLJCYPDBX-CMOLYFGSSA-N
MW334.37 g/mol
LogP2.69
Rot. Bonds7

About 3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine

3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine (PubChem CID 168937333) has the molecular formula C17H20F2N4O and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine.

Molecular Properties

Compound Name3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
PubChem CID168937333
Molecular FormulaC17H20F2N4O
Molecular Weight334.37 g/mol
Exact Mass334.16
IUPAC Name3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
SMILESC=N/C=C\N=C1/C=CC(CNC2=CNCC(C(F)F)=C2OC)=CC1
InChIInChI=1S/C17H20F2N4O/c1-20-7-8-22-13-5-3-12(4-6-13)9-23-15-11-21-10-14(17(18)19)16(15)24-2/h3-5,7-8,11,17,21,23H,1,6,9-10H2,2H3/b8-7-,22-13+
InChIKeyDITKOSLJCYPDBX-CMOLYFGSSA-N
XLogP2.69
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?
The IUPAC name of 3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine (CID 168937333) is 3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine.
What is the SMILES notation for 3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?
The canonical SMILES for 3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine is C=N/C=C\N=C1/C=CC(CNC2=CNCC(C(F)F)=C2OC)=CC1.
What is the InChIKey of 3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?
The InChIKey is DITKOSLJCYPDBX-CMOLYFGSSA-N. The full InChI is InChI=1S/C17H20F2N4O/c1-20-7-8-22-13-5-3-12(4-6-13)9-23-15-11-21-10-14(17(18)19)16(15)24-2/h3-5,7-8,11,17,21,23H,1,6,9-10H2,2H3/b8-7-,22-13+.
What are the key properties of 3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine?
3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine has a molecular weight of 334.37 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-methoxy-N-[[4-[(Z)-2-(methylideneamino)ethenyl]iminocyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine is sourced from PubChem (CID 168937333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).