(E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide

C9H14F2N2 — CID 166867023

IUPAC(E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide
SMILESC/N=C(N)/C=C(\C)C1CC(F)(F)C1
InChIInChI=1S/C9H14F2N2/c1-6(3-8(12)13-2)7-4-9(10,11)5-7/h3,7H,4-5H2,1-2H3,(H2,12,13)/b6-3+
InChIKeyVPCIURUWCSCYOO-ZZXKWVIFSA-N
MW188.22 g/mol
LogP1.97
Rot. Bonds2

About (E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide

(E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide (PubChem CID 166867023) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is (E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide.

Molecular Properties

Compound Name(E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide
PubChem CID166867023
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name(E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide
SMILESC/N=C(N)/C=C(\C)C1CC(F)(F)C1
InChIInChI=1S/C9H14F2N2/c1-6(3-8(12)13-2)7-4-9(10,11)5-7/h3,7H,4-5H2,1-2H3,(H2,12,13)/b6-3+
InChIKeyVPCIURUWCSCYOO-ZZXKWVIFSA-N
XLogP1.97
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.97
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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Related Compounds

2,4-Dimethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-amine
CID 176690486
(Z)-N'-(2,2-difluoroethyl)-3-propan-2-ylhex-2-enimidamide
CID 169247287
(E)-N'-(2,2-difluoroethyl)-3-methylhex-2-enimidamide
CID 169247325

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide?
The IUPAC name of (E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide (CID 166867023) is (E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide.
What is the SMILES notation for (E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide?
The canonical SMILES for (E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide is C/N=C(N)/C=C(\C)C1CC(F)(F)C1.
What is the InChIKey of (E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide?
The InChIKey is VPCIURUWCSCYOO-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-6(3-8(12)13-2)7-4-9(10,11)5-7/h3,7H,4-5H2,1-2H3,(H2,12,13)/b6-3+.
What are the key properties of (E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide?
(E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide has a molecular weight of 188.22 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,3-difluorocyclobutyl)-N'-methylbut-2-enimidamide is sourced from PubChem (CID 166867023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).