1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine

C11H17F2N3 — CID 170204641

IUPAC1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine
SMILESC/C=c1\c(=C/CC)nc(C(F)(F)NC)n1C
InChIInChI=1S/C11H17F2N3/c1-5-7-8-9(6-2)16(4)10(15-8)11(12,13)14-3/h6-7,14H,5H2,1-4H3/b8-7+,9-6+
InChIKeyZWVQHWMAMMACEK-KHHFIZIMSA-N
MW229.27 g/mol
LogP0.68
Rot. Bonds3

About 1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine

1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine (PubChem CID 170204641) has the molecular formula C11H17F2N3 and a molecular weight of 229.27 g/mol. Its IUPAC name is 1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine.

Molecular Properties

Compound Name1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine
PubChem CID170204641
Molecular FormulaC11H17F2N3
Molecular Weight229.27 g/mol
Exact Mass229.14
IUPAC Name1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine
SMILESC/C=c1\c(=C/CC)nc(C(F)(F)NC)n1C
InChIInChI=1S/C11H17F2N3/c1-5-7-8-9(6-2)16(4)10(15-8)11(12,13)14-3/h6-7,14H,5H2,1-4H3/b8-7+,9-6+
InChIKeyZWVQHWMAMMACEK-KHHFIZIMSA-N
XLogP0.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(5E)-1,2-dimethyl-4-methylidene-5-[(E)-4,4,5-trifluoro-3-methylpent-2-enylidene]imidazole
CID 146359447
2-(1,1-Difluoroethyl)-1-methyl-5,6-dihydrobenzimidazole;ethane
CID 169159777
Ethane;1-methyl-2-(trifluoromethyl)-5,6-dihydrobenzimidazole
CID 169159779
(4E,5E)-5-ethylidene-1-methyl-4-propylidene-2-(trifluoromethyl)imidazole
CID 170191493
(4E,5E)-4-(2-fluoroethylidene)-5-(2-fluoropropylidene)-1H-imidazole
CID 144356998
(4E,5E)-5-propylidene-4-(3,3,3-trifluoropropylidene)-1H-imidazole
CID 144415068
2-(Difluoromethyl)-1-methyl-5,6-dihydrobenzimidazole
CID 169159772
1-Methyl-2-(trifluoromethyl)-5,6-dihydrobenzimidazole
CID 169159780
2-(Difluoromethyl)-1-methyl-5,6-dihydrobenzimidazole;ethane
CID 169159771

Frequently Asked Questions

What is the IUPAC name of 1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine?
The IUPAC name of 1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine (CID 170204641) is 1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine.
What is the SMILES notation for 1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine?
The canonical SMILES for 1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine is C/C=c1\c(=C/CC)nc(C(F)(F)NC)n1C.
What is the InChIKey of 1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine?
The InChIKey is ZWVQHWMAMMACEK-KHHFIZIMSA-N. The full InChI is InChI=1S/C11H17F2N3/c1-5-7-8-9(6-2)16(4)10(15-8)11(12,13)14-3/h6-7,14H,5H2,1-4H3/b8-7+,9-6+.
What are the key properties of 1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine?
1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine has a molecular weight of 229.27 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4E,5E)-5-ethylidene-1-methyl-4-propylideneimidazol-2-yl]-1,1-difluoro-N-methylmethanamine is sourced from PubChem (CID 170204641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).