2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole

C18H21FN2 — CID 163792939

IUPAC2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole
SMILESC/C(=C1/CCC=C(F)C1)C1C=CC=C2NC(C3CC3)=NC21
InChIInChI=1S/C18H21FN2/c1-11(13-4-2-5-14(19)10-13)15-6-3-7-16-17(15)21-18(20-16)12-8-9-12/h3,5-7,12,15,17H,2,4,8-10H2,1H3,(H,20,21)/b13-11+
InChIKeyMYJOLPRCMBROHY-ACCUITESSA-N
MW284.38 g/mol
LogP4.19
Rot. Bonds2

About 2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole

2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole (PubChem CID 163792939) has the molecular formula C18H21FN2 and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole
PubChem CID163792939
Molecular FormulaC18H21FN2
Molecular Weight284.38 g/mol
Exact Mass284.17
IUPAC Name2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole
SMILESC/C(=C1/CCC=C(F)C1)C1C=CC=C2NC(C3CC3)=NC21
InChIInChI=1S/C18H21FN2/c1-11(13-4-2-5-14(19)10-13)15-6-3-7-16-17(15)21-18(20-16)12-8-9-12/h3,5-7,12,15,17H,2,4,8-10H2,1H3,(H,20,21)/b13-11+
InChIKeyMYJOLPRCMBROHY-ACCUITESSA-N
XLogP4.19
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2,4,5-trimethyl-3a,4-dihydro-1H-benzimidazole
CID 126707475
6-fluoro-2,5-dimethyl-3a,4-dihydro-1H-benzimidazole
CID 137466790
(2Z)-2-amino-N-(1-cyclopropylethenyl)-N'-ethenyl-2-[4-(5-fluoro-2-methylcyclohexa-1,5-dien-1-yl)cyclohexa-2,4-dien-1-ylidene]ethanimidamide
CID 144398211
3-ethyl-6-[3-[(Z)-2-fluoroethenyl]-2-prop-1-en-2-yl-4,5-dihydroimidazol-4-yl]cyclohexa-1,3-dien-1-amine
CID 154959998
5-[amino(cyclopentyl)methylidene]-N-[1-(6-fluoro-2,3-dihydropyridin-3-yl)ethyl]-2-methyl-6-methylidenepyrimidin-4-amine
CID 173768374
N-[(3E)-2-aminopenta-1,3-dien-3-yl]-N'-[(1E)-2-fluoro-1-(4-methyl-3a,7a-dihydroindol-1-yl)buta-1,3-dienyl]ethanimidamide
CID 174245262
3-(3a,4-dihydro-1H-benzimidazol-2-yl)-N-methylpentan-1-amine
CID 70988985
(5E)-2-(cyclopropylmethyl)-5-[(2Z)-2,4-dimethylpenta-2,4-dienylidene]-1,4-dihydroimidazole
CID 89199714
4-[1-(2-Methylprop-2-enyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-yl]cyclohexa-1,5-dien-1-amine
CID 89973201
1,5-Dimethyl-2-(piperidin-4-ylmethyl)-3a,4-dihydrobenzimidazole
CID 123789944
4-methyl-2-propan-2-yl-3a,4-dihydro-1H-benzimidazole
CID 166986022

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole?
The IUPAC name of 2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole (CID 163792939) is 2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole.
What is the SMILES notation for 2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole?
The canonical SMILES for 2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole is C/C(=C1/CCC=C(F)C1)C1C=CC=C2NC(C3CC3)=NC21.
What is the InChIKey of 2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole?
The InChIKey is MYJOLPRCMBROHY-ACCUITESSA-N. The full InChI is InChI=1S/C18H21FN2/c1-11(13-4-2-5-14(19)10-13)15-6-3-7-16-17(15)21-18(20-16)12-8-9-12/h3,5-7,12,15,17H,2,4,8-10H2,1H3,(H,20,21)/b13-11+.
What are the key properties of 2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole?
2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole has a molecular weight of 284.38 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(1E)-1-(3-fluorocyclohex-3-en-1-ylidene)ethyl]-3a,4-dihydro-1H-benzimidazole is sourced from PubChem (CID 163792939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).