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

C9H9ClFN3 — CID 178151787

IUPAC(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride
SMILES[H]/N=C(F)/C(/C=C\C)=C1\C=C(Cl)NC=N1
InChIInChI=1S/C9H9ClFN3/c1-2-3-6(9(11)12)7-4-8(10)14-5-13-7/h2-5,12H,1H3,(H,13,14)/b3-2-,7-6+,12-9-
InChIKeyRCPNWYRZWZVJRU-PYOZLSSXSA-N
MW213.64 g/mol
LogP2.48
Rot. Bonds2

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

(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride (PubChem CID 178151787) has the molecular formula C9H9ClFN3 and a molecular weight of 213.64 g/mol. Its IUPAC name is (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride.

Molecular Properties

Compound Name(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride
PubChem CID178151787
Molecular FormulaC9H9ClFN3
Molecular Weight213.64 g/mol
Exact Mass213.05
IUPAC Name(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride
SMILES[H]/N=C(F)/C(/C=C\C)=C1\C=C(Cl)NC=N1
InChIInChI=1S/C9H9ClFN3/c1-2-3-6(9(11)12)7-4-8(10)14-5-13-7/h2-5,12H,1H3,(H,13,14)/b3-2-,7-6+,12-9-
InChIKeyRCPNWYRZWZVJRU-PYOZLSSXSA-N
XLogP2.48
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 52.48
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

2-[(3E)-4-chloropenta-1,3-dien-2-yl]-1,4-dihydropyrimidine
CID 123798047
(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
(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride;ethane;propane
CID 178151786
9-chloro-3-methyl-N-[(E)-prop-1-enyl]-8H-cyclohepta[b]pyridin-2-amine
CID 144398826
(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?
The IUPAC name of (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride (CID 178151787) is (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride.
What is the SMILES notation for (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride?
The canonical SMILES for (Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride is [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?
The InChIKey is RCPNWYRZWZVJRU-PYOZLSSXSA-N. The full InChI is InChI=1S/C9H9ClFN3/c1-2-3-6(9(11)12)7-4-8(10)14-5-13-7/h2-5,12H,1H3,(H,13,14)/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?
(Z,2E)-2-(6-chloro-1H-pyrimidin-4-ylidene)pent-3-enimidoyl fluoride has a molecular weight of 213.64 g/mol, XLogP of 2.48, 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 is sourced from PubChem (CID 178151787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).