7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole

C18H22F2N2 — CID 130455671

IUPAC7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole
SMILESC=C/C=C\C1=C(F)C(CCC2(F)CCCCC2)n2cncc21
InChIInChI=1S/C18H22F2N2/c1-2-3-7-14-16-12-21-13-22(16)15(17(14)19)8-11-18(20)9-5-4-6-10-18/h2-3,7,12-13,15H,1,4-6,8-11H2/b7-3-
InChIKeyZMDZITBMTFIKGA-CLTKARDFSA-N
MW304.38 g/mol
LogP5.31
Rot. Bonds5

About 7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole

7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole (PubChem CID 130455671) has the molecular formula C18H22F2N2 and a molecular weight of 304.38 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole
PubChem CID130455671
Molecular FormulaC18H22F2N2
Molecular Weight304.38 g/mol
Exact Mass304.18
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole
SMILESC=C/C=C\C1=C(F)C(CCC2(F)CCCCC2)n2cncc21
InChIInChI=1S/C18H22F2N2/c1-2-3-7-14-16-12-21-13-22(16)15(17(14)19)8-11-18(20)9-5-4-6-10-18/h2-3,7,12-13,15H,1,4-6,8-11H2/b7-3-
InChIKeyZMDZITBMTFIKGA-CLTKARDFSA-N
XLogP5.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.38
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole (CID 130455671) is 7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole is C=C/C=C\C1=C(F)C(CCC2(F)CCCCC2)n2cncc21.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole?
The InChIKey is ZMDZITBMTFIKGA-CLTKARDFSA-N. The full InChI is InChI=1S/C18H22F2N2/c1-2-3-7-14-16-12-21-13-22(16)15(17(14)19)8-11-18(20)9-5-4-6-10-18/h2-3,7,12-13,15H,1,4-6,8-11H2/b7-3-.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole?
7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole has a molecular weight of 304.38 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole is sourced from PubChem (CID 130455671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).