(Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane

C18H32F2N2 — CID 156796667

IUPAC(Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane
SMILESC/C=C\C.C=C/C(N)=C(\C=C)N1CCC(C(F)F)CC1.CC
InChIInChI=1S/C12H18F2N2.C4H8.C2H6/c1-3-10(15)11(4-2)16-7-5-9(6-8-16)12(13)14;1-3-4-2;1-2/h3-4,9,12H,1-2,5-8,15H2;3-4H,1-2H3;1-2H3/b11-10-;4-3-;
InChIKeySNPIUYCAHXJWQT-NDENJAFCSA-N
MW314.46 g/mol
LogP5.11
Rot. Bonds4

About (Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane

(Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane (PubChem CID 156796667) has the molecular formula C18H32F2N2 and a molecular weight of 314.46 g/mol. Its IUPAC name is (Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane.

Molecular Properties

Compound Name(Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane
PubChem CID156796667
Molecular FormulaC18H32F2N2
Molecular Weight314.46 g/mol
Exact Mass314.25
IUPAC Name(Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane
SMILESC/C=C\C.C=C/C(N)=C(\C=C)N1CCC(C(F)F)CC1.CC
InChIInChI=1S/C12H18F2N2.C4H8.C2H6/c1-3-10(15)11(4-2)16-7-5-9(6-8-16)12(13)14;1-3-4-2;1-2/h3-4,9,12H,1-2,5-8,15H2;3-4H,1-2H3;1-2H3/b11-10-;4-3-;
InChIKeySNPIUYCAHXJWQT-NDENJAFCSA-N
XLogP5.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane?
The IUPAC name of (Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane (CID 156796667) is (Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane.
What is the SMILES notation for (Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane?
The canonical SMILES for (Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane is C/C=C\C.C=C/C(N)=C(\C=C)N1CCC(C(F)F)CC1.CC.
What is the InChIKey of (Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane?
The InChIKey is SNPIUYCAHXJWQT-NDENJAFCSA-N. The full InChI is InChI=1S/C12H18F2N2.C4H8.C2H6/c1-3-10(15)11(4-2)16-7-5-9(6-8-16)12(13)14;1-3-4-2;1-2/h3-4,9,12H,1-2,5-8,15H2;3-4H,1-2H3;1-2H3/b11-10-;4-3-;.
What are the key properties of (Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane?
(Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane has a molecular weight of 314.46 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;(3Z)-4-[4-(difluoromethyl)piperidin-1-yl]hexa-1,3,5-trien-3-amine;ethane is sourced from PubChem (CID 156796667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).