5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole

C20H28F2N2 — CID 139334369

IUPAC5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole
SMILESC/C=C(/F)C1=C(C)c2cncn2C1CCC1(F)CCC(C)(C)CC1
InChIInChI=1S/C20H28F2N2/c1-5-15(21)18-14(2)17-12-23-13-24(17)16(18)6-7-20(22)10-8-19(3,4)9-11-20/h5,12-13,16H,6-11H2,1-4H3/b15-5+
InChIKeyXNLKLXPVNZROBB-PJQLUOCWSA-N
MW334.45 g/mol
LogP6.17
Rot. Bonds4

About 5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole

5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole (PubChem CID 139334369) has the molecular formula C20H28F2N2 and a molecular weight of 334.45 g/mol. Its IUPAC name is 5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole.

Molecular Properties

Compound Name5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole
PubChem CID139334369
Molecular FormulaC20H28F2N2
Molecular Weight334.45 g/mol
Exact Mass334.22
IUPAC Name5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole
SMILESC/C=C(/F)C1=C(C)c2cncn2C1CCC1(F)CCC(C)(C)CC1
InChIInChI=1S/C20H28F2N2/c1-5-15(21)18-14(2)17-12-23-13-24(17)16(18)6-7-20(22)10-8-19(3,4)9-11-20/h5,12-13,16H,6-11H2,1-4H3/b15-5+
InChIKeyXNLKLXPVNZROBB-PJQLUOCWSA-N
XLogP6.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.45
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-[(1Z)-buta-1,3-dienyl]-6-fluoro-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole
CID 130455671
6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole
CID 130455674
6-[(1Z)-buta-1,3-dienyl]-7-ethenyl-5-[2-(1-fluoro-4-methylcyclohexyl)ethyl]-5H-pyrrolo[1,2-c]imidazole
CID 132218385
(2E,5Z)-N-ethyl-N-[3-[7-(1-fluoroethyl)-8-[(Z)-prop-1-enyl]-5,6-dihydroimidazo[1,5-a]pyridin-5-yl]butyl]hepta-2,5-dien-2-amine
CID 134291827
4-[[5-[(2Z,4E)-6-fluoro-5-methylhepta-2,4-dien-4-yl]imidazol-1-yl]methyl]-1-methylpiperidine
CID 134292061
9-Fluoro-7-hexan-2-yl-4,6-diazatricyclo[6.5.0.02,6]trideca-1(13),2,4,8,11-pentaene
CID 134292067
7-ethenyl-5-[2-(1-fluorocyclohexyl)ethyl]-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazole
CID 139334402
6-Fluorospiro[7,8-dihydroimidazo[5,1-a]isoindole-5,1'-cyclobutane]
CID 142340543
[4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]-piperidin-1-ylmethanone
CID 142610972
10-Methoxy-7-[2-(1,4,4-trifluorocyclohexyl)ethyl]-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraene
CID 142610976
2-[4-fluoro-4-[2-[6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]cyclohexyl]acetamide
CID 142610977
4-[2-(8,9-dihydro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-amine
CID 142610985

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole?
The IUPAC name of 5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole (CID 139334369) is 5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole.
What is the SMILES notation for 5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole?
The canonical SMILES for 5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole is C/C=C(/F)C1=C(C)c2cncn2C1CCC1(F)CCC(C)(C)CC1.
What is the InChIKey of 5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole?
The InChIKey is XNLKLXPVNZROBB-PJQLUOCWSA-N. The full InChI is InChI=1S/C20H28F2N2/c1-5-15(21)18-14(2)17-12-23-13-24(17)16(18)6-7-20(22)10-8-19(3,4)9-11-20/h5,12-13,16H,6-11H2,1-4H3/b15-5+.
What are the key properties of 5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole?
5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole has a molecular weight of 334.45 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-fluoro-4,4-dimethylcyclohexyl)ethyl]-6-[(E)-1-fluoroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazole is sourced from PubChem (CID 139334369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).