2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine

C12H12ClFN2 — CID 166687652

IUPAC2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine
SMILESC=C/C=C(\C=C(\F)CCl)Cc1ncccn1
InChIInChI=1S/C12H12ClFN2/c1-2-4-10(7-11(14)9-13)8-12-15-5-3-6-16-12/h2-7H,1,8-9H2/b10-4+,11-7+
InChIKeyFCHYATBQYHUCHO-ATTFBSEUSA-N
MW238.69 g/mol
LogP3.22
Rot. Bonds5

About 2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine

2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine (PubChem CID 166687652) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine
PubChem CID166687652
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine
SMILESC=C/C=C(\C=C(\F)CCl)Cc1ncccn1
InChIInChI=1S/C12H12ClFN2/c1-2-4-10(7-11(14)9-13)8-12-15-5-3-6-16-12/h2-7H,1,8-9H2/b10-4+,11-7+
InChIKeyFCHYATBQYHUCHO-ATTFBSEUSA-N
XLogP3.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Fluorocyclopenten-1-yl)pyrimidine
CID 90925348
Fluorocyclopentenyl-pyrimidine
CID 171396588
2-(Chloromethyl)-4-fluoropyrimidine
CID 21254454
2-[Chloro(fluoro)methyl]pyrimidine
CID 54394239
2-(3,4-Difluorobut-1-enyl)pyrimidine
CID 69542200
2-(4,4-Difluorobut-1-enyl)pyrimidine
CID 69542201
2-(1,2-Difluorobut-1-enyl)pyrimidine
CID 69542203
2-[(5S)-5-fluoro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-amine
CID 71176262
2-(5-chloro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine
CID 89000524
4-Fluoro-2-methylidene-1-pyrimidin-2-yl-5-(trifluoromethyl)hepta-3,5-dien-1-amine
CID 123928838
2-[(4Z)-5-amino-4-[(E)-2-chlorobut-2-enylidene]pyrrol-3-yl]-5-fluoropyrimidin-4-amine
CID 126686917
2-[(E)-but-1-enyl]-5-fluoropyrimidine
CID 134542755

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine?
The IUPAC name of 2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine (CID 166687652) is 2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine.
What is the SMILES notation for 2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine?
The canonical SMILES for 2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine is C=C/C=C(\C=C(\F)CCl)Cc1ncccn1.
What is the InChIKey of 2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine?
The InChIKey is FCHYATBQYHUCHO-ATTFBSEUSA-N. The full InChI is InChI=1S/C12H12ClFN2/c1-2-4-10(7-11(14)9-13)8-12-15-5-3-6-16-12/h2-7H,1,8-9H2/b10-4+,11-7+.
What are the key properties of 2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine?
2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine has a molecular weight of 238.69 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-3-chloro-2-fluoroprop-1-enyl]penta-2,4-dienyl]pyrimidine is sourced from PubChem (CID 166687652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).