N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine

C16H24F2N2 — CID 167055985

IUPACN-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine
SMILESC=C(C)/C=C(C(=C)NC1CCCCC1)\C(=N\C)C(F)F
InChIInChI=1S/C16H24F2N2/c1-11(2)10-14(15(19-4)16(17)18)12(3)20-13-8-6-5-7-9-13/h10,13,16,20H,1,3,5-9H2,2,4H3/b14-10-,19-15-
InChIKeyZSGKTVQATFVGJX-XECRZQDUSA-N
MW282.38 g/mol
LogP4.26
Rot. Bonds6

About N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine

N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine (PubChem CID 167055985) has the molecular formula C16H24F2N2 and a molecular weight of 282.38 g/mol. Its IUPAC name is N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine.

Molecular Properties

Compound NameN-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine
PubChem CID167055985
Molecular FormulaC16H24F2N2
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC NameN-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine
SMILESC=C(C)/C=C(C(=C)NC1CCCCC1)\C(=N\C)C(F)F
InChIInChI=1S/C16H24F2N2/c1-11(2)10-14(15(19-4)16(17)18)12(3)20-13-8-6-5-7-9-13/h10,13,16,20H,1,3,5-9H2,2,4H3/b14-10-,19-15-
InChIKeyZSGKTVQATFVGJX-XECRZQDUSA-N
XLogP4.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine?
The IUPAC name of N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine (CID 167055985) is N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine.
What is the SMILES notation for N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine?
The canonical SMILES for N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine is C=C(C)/C=C(C(=C)NC1CCCCC1)\C(=N\C)C(F)F.
What is the InChIKey of N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine?
The InChIKey is ZSGKTVQATFVGJX-XECRZQDUSA-N. The full InChI is InChI=1S/C16H24F2N2/c1-11(2)10-14(15(19-4)16(17)18)12(3)20-13-8-6-5-7-9-13/h10,13,16,20H,1,3,5-9H2,2,4H3/b14-10-,19-15-.
What are the key properties of N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine?
N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine has a molecular weight of 282.38 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[C-(difluoromethyl)-N-methylcarbonimidoyl]-5-methylhexa-1,3,5-trien-2-yl]cyclohexanamine is sourced from PubChem (CID 167055985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).