4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane

C11H21F2N3S — CID 153404807

IUPAC4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane
SMILESCC(=N\C(F)F)/C(=C\N)C1CCC(N)CC1.S
InChIInChI=1S/C11H19F2N3.H2S/c1-7(16-11(12)13)10(6-14)8-2-4-9(15)5-3-8;/h6,8-9,11H,2-5,14-15H2,1H3;1H2/b10-6+,16-7+;
InChIKeyZBMYRZLSPHRZDY-MQFMAUEWSA-N
MW265.37 g/mol
LogP2.14
Rot. Bonds3

About 4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane

4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane (PubChem CID 153404807) has the molecular formula C11H21F2N3S and a molecular weight of 265.37 g/mol. Its IUPAC name is 4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane.

Molecular Properties

Compound Name4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane
PubChem CID153404807
Molecular FormulaC11H21F2N3S
Molecular Weight265.37 g/mol
Exact Mass265.14
IUPAC Name4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane
SMILESCC(=N\C(F)F)/C(=C\N)C1CCC(N)CC1.S
InChIInChI=1S/C11H19F2N3.H2S/c1-7(16-11(12)13)10(6-14)8-2-4-9(15)5-3-8;/h6,8-9,11H,2-5,14-15H2,1H3;1H2/b10-6+,16-7+;
InChIKeyZBMYRZLSPHRZDY-MQFMAUEWSA-N
XLogP2.14
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-amino-3-(2,2-difluoroethylimino)prop-1-en-2-yl]cyclohexan-1-amine
CID 153404764
4-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane
CID 153404815
3,5-dimethyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminohex-5-en-2-amine
CID 163897078
(Z)-2-[(3R,4S)-3,4-dimethyl-6-(trifluoromethyl)-2,3,4,5-tetrahydropyridin-2-yl]prop-1-en-1-amine
CID 164111174
3-(4,4-Dimethylcyclohexyl)imino-4,4,4-trifluoro-2-methylbut-1-en-1-amine
CID 173755739
4,4-Difluoro-2-methyl-3-(4-methylcyclohexyl)imino-4-phosphanylbut-1-en-1-amine
CID 173755780
3-methyl-2-[N-(4-methyl-4-phosphanylcyclohexyl)-C-(trifluoromethyl)carbonimidoyl]buta-1,3-dien-1-amine
CID 173755785
4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine
CID 153404808
4-[(Z,3E)-1-amino-3-(trifluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine
CID 153404816
4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine
CID 153404946
4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclohexan-1-amine;molecular hydrogen
CID 153404772
4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane
CID 153404945

Frequently Asked Questions

What is the IUPAC name of 4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane?
The IUPAC name of 4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane (CID 153404807) is 4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane.
What is the SMILES notation for 4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane?
The canonical SMILES for 4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane is CC(=N\C(F)F)/C(=C\N)C1CCC(N)CC1.S.
What is the InChIKey of 4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane?
The InChIKey is ZBMYRZLSPHRZDY-MQFMAUEWSA-N. The full InChI is InChI=1S/C11H19F2N3.H2S/c1-7(16-11(12)13)10(6-14)8-2-4-9(15)5-3-8;/h6,8-9,11H,2-5,14-15H2,1H3;1H2/b10-6+,16-7+;.
What are the key properties of 4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane?
4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane has a molecular weight of 265.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z,3E)-1-amino-3-(difluoromethylimino)but-1-en-2-yl]cyclohexan-1-amine;sulfane is sourced from PubChem (CID 153404807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).