(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane

C14H23ClFN3 — CID 178151786

IUPAC(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane
SMILESCC.CCC.[H]/N=C(F)/C(/C=C\C)=C1\C=C(Cl)NC=N1
InChIInChI=1S/C9H9ClFN3.C3H8.C2H6/c1-2-3-6(9(11)12)7-4-8(10)14-5-13-7;1-3-2;1-2/h2-5,12H,1H3,(H,13,14);3H2,1-2H3;1-2H3/b3-2-,7-6+,12-9-;;
InChIKeySMVOCNGDCOCALD-BXRITGJISA-N
MW287.81 g/mol
LogP4.92
Rot. Bonds2

About (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane

(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane (PubChem CID 178151786) has the molecular formula C14H23ClFN3 and a molecular weight of 287.81 g/mol. Its IUPAC name is (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane.

Molecular Properties

Compound Name(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane
PubChem CID178151786
Molecular FormulaC14H23ClFN3
Molecular Weight287.81 g/mol
Exact Mass287.16
IUPAC Name(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane
SMILESCC.CCC.[H]/N=C(F)/C(/C=C\C)=C1\C=C(Cl)NC=N1
InChIInChI=1S/C9H9ClFN3.C3H8.C2H6/c1-2-3-6(9(11)12)7-4-8(10)14-5-13-7;1-3-2;1-2/h2-5,12H,1H3,(H,13,14);3H2,1-2H3;1-2H3/b3-2-,7-6+,12-9-;;
InChIKeySMVOCNGDCOCALD-BXRITGJISA-N
XLogP4.92
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 54.92
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

(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride
CID 178151787
(4E,5E)-4-ethylidene-N-methyl-5-prop-2-enylidenepyrimidin-2-amine
CID 130343762
(5E,6E)-4-chloro-5-ethylidene-N-methyl-6-prop-2-enylidenepyridin-2-amine;ethane
CID 153540535
(5E,6E)-4-chloro-5-ethylidene-N-methyl-6-prop-2-enylidenepyridin-2-amine
CID 153540536

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane?
The IUPAC name of (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane (CID 178151786) is (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane.
What is the SMILES notation for (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane?
The canonical SMILES for (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane is CC.CCC.[H]/N=C(F)/C(/C=C\C)=C1\C=C(Cl)NC=N1.
What is the InChIKey of (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane?
The InChIKey is SMVOCNGDCOCALD-BXRITGJISA-N. The full InChI is InChI=1S/C9H9ClFN3.C3H8.C2H6/c1-2-3-6(9(11)12)7-4-8(10)14-5-13-7;1-3-2;1-2/h2-5,12H,1H3,(H,13,14);3H2,1-2H3;1-2H3/b3-2-,7-6+,12-9-;;.
What are the key properties of (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane?
(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane has a molecular weight of 287.81 g/mol, XLogP of 4.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane is sourced from PubChem (CID 178151786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).