3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide

C18H26F2N2 — CID 170409580

IUPAC3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide
SMILESC=C(C)N/C(=N\C(C)(C)CC)c1cccc(C(C)(F)F)c1C
InChIInChI=1S/C18H26F2N2/c1-8-17(5,6)22-16(21-12(2)3)14-10-9-11-15(13(14)4)18(7,19)20/h9-11H,2,8H2,1,3-7H3,(H,21,22)
InChIKeyIPGIIJWBNVOVIM-UHFFFAOYSA-N
MW308.42 g/mol
LogP5.17
Rot. Bonds5

About 3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide

3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide (PubChem CID 170409580) has the molecular formula C18H26F2N2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide
PubChem CID170409580
Molecular FormulaC18H26F2N2
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide
SMILESC=C(C)N/C(=N\C(C)(C)CC)c1cccc(C(C)(F)F)c1C
InChIInChI=1S/C18H26F2N2/c1-8-17(5,6)22-16(21-12(2)3)14-10-9-11-15(13(14)4)18(7,19)20/h9-11H,2,8H2,1,3-7H3,(H,21,22)
InChIKeyIPGIIJWBNVOVIM-UHFFFAOYSA-N
XLogP5.17
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide?
The IUPAC name of 3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide (CID 170409580) is 3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide.
What is the SMILES notation for 3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide?
The canonical SMILES for 3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide is C=C(C)N/C(=N\C(C)(C)CC)c1cccc(C(C)(F)F)c1C.
What is the InChIKey of 3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide?
The InChIKey is IPGIIJWBNVOVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2/c1-8-17(5,6)22-16(21-12(2)3)14-10-9-11-15(13(14)4)18(7,19)20/h9-11H,2,8H2,1,3-7H3,(H,21,22).
What are the key properties of 3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide?
3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide has a molecular weight of 308.42 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-2-methyl-N'-(2-methylbutan-2-yl)-N-prop-1-en-2-ylbenzenecarboximidamide is sourced from PubChem (CID 170409580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).