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

C12H23F2N3 — CID 153404945

IUPAC4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane
SMILESCC.N/C=C(\C=N\C(F)F)C1CCC(N)CC1
InChIInChI=1S/C10H17F2N3.C2H6/c11-10(12)15-6-8(5-13)7-1-3-9(14)4-2-7;1-2/h5-7,9-10H,1-4,13-14H2;1-2H3/b8-5+,15-6+;
InChIKeyHQAGQEDIDRFVLD-YRJNNKSXSA-N
MW247.33 g/mol
LogP2.67
Rot. Bonds3

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

4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane (PubChem CID 153404945) has the molecular formula C12H23F2N3 and a molecular weight of 247.33 g/mol. Its IUPAC name is 4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane.

Molecular Properties

Compound Name4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane
PubChem CID153404945
Molecular FormulaC12H23F2N3
Molecular Weight247.33 g/mol
Exact Mass247.19
IUPAC Name4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane
SMILESCC.N/C=C(\C=N\C(F)F)C1CCC(N)CC1
InChIInChI=1S/C10H17F2N3.C2H6/c11-10(12)15-6-8(5-13)7-1-3-9(14)4-2-7;1-2/h5-7,9-10H,1-4,13-14H2;1-2H3/b8-5+,15-6+;
InChIKeyHQAGQEDIDRFVLD-YRJNNKSXSA-N
XLogP2.67
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 52.67
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)-7,7-difluoro-1-iminohept-2-en-2-yl]cyclohexan-1-amine
CID 146392371
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
4,4-Difluoro-2-methyl-3-(4-methylcyclohexyl)imino-4-phosphanylbut-1-en-1-amine
CID 173755780
2-[(4,4-Difluorocyclohexyl)iminomethyl]-3-methylbut-1-en-1-amine
CID 173876439
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-[3-[(Z)-prop-1-enyl]iminoprop-1-en-2-yl]cyclohexan-1-amine
CID 143594629
1,1-difluoroethane;ethane;4-[(Z)-1-iminobut-2-en-2-yl]cyclohexan-1-amine
CID 153404595
4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]cyclohexan-1-amine;molecular hydrogen
CID 153404772

Frequently Asked Questions

What is the IUPAC name of 4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane?
The IUPAC name of 4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane (CID 153404945) is 4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane.
What is the SMILES notation for 4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane?
The canonical SMILES for 4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane is CC.N/C=C(\C=N\C(F)F)C1CCC(N)CC1.
What is the InChIKey of 4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane?
The InChIKey is HQAGQEDIDRFVLD-YRJNNKSXSA-N. The full InChI is InChI=1S/C10H17F2N3.C2H6/c11-10(12)15-6-8(5-13)7-1-3-9(14)4-2-7;1-2/h5-7,9-10H,1-4,13-14H2;1-2H3/b8-5+,15-6+;.
What are the key properties of 4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane?
4-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-en-2-yl]cyclohexan-1-amine;ethane has a molecular weight of 247.33 g/mol, XLogP of 2.67, 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)prop-1-en-2-yl]cyclohexan-1-amine;ethane is sourced from PubChem (CID 153404945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).