2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole

C16H23FN2 — CID 176685424

IUPAC2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
SMILESCCc1nc2c(n1C(C)C)=CCC(C(C)C)=CC=2F
InChIInChI=1S/C16H23FN2/c1-6-15-18-16-13(17)9-12(10(2)3)7-8-14(16)19(15)11(4)5/h8-11H,6-7H2,1-5H3
InChIKeyJKPOFAOFFIAGFX-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.87
Rot. Bonds3

About 2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole

2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole (PubChem CID 176685424) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole.

Molecular Properties

Compound Name2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
PubChem CID176685424
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
SMILESCCc1nc2c(n1C(C)C)=CCC(C(C)C)=CC=2F
InChIInChI=1S/C16H23FN2/c1-6-15-18-16-13(17)9-12(10(2)3)7-8-14(16)19(15)11(4)5/h8-11H,6-7H2,1-5H3
InChIKeyJKPOFAOFFIAGFX-UHFFFAOYSA-N
XLogP2.87
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[1-Cyclopropyl-5-(1,2-difluoroprop-2-enylidene)-4-ethylideneimidazol-2-yl]-3-azabicyclo[4.4.1]undeca-3,5,7,9-tetraene
CID 123685021
(E)-5-fluoro-N',2,5-trimethyl-N-(3-methylbut-1-en-2-yl)-4-methylidene-N-propylhex-2-enimidamide
CID 130439404
N-[(3E)-6-fluoro-3,4-dimethyl-5-methylidenehepta-1,3-dien-2-yl]-N',2-dimethyl-N-propylbutanimidamide
CID 130439459
2-ethyl-1-methyl-5-(trifluoromethyl)-8,8a-dihydro-7H-cyclohepta[d]imidazole
CID 146359504
2-[8-fluoro-3,6-di(propan-2-yl)-7H-cyclohepta[d]imidazol-2-yl]propan-2-ol
CID 176685667
2-[2-(3,3-difluoroazetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685695
2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685776
6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole
CID 176685557
4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685572
4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685852
(1E)-N,N-dimethyl-1-[(5Z)-1-methyl-5-[(Z)-2-methylhex-4-en-3-ylidene]-2-prop-2-enylimidazol-4-ylidene]methanamine
CID 135136862
(1E)-N,N-dimethyl-1-[(5Z)-1-methyl-2-(3-methylbutyl)-5-[(Z)-pent-3-en-2-ylidene]imidazol-4-ylidene]methanamine
CID 135142718

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The IUPAC name of 2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole (CID 176685424) is 2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole.
What is the SMILES notation for 2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The canonical SMILES for 2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole is CCc1nc2c(n1C(C)C)=CCC(C(C)C)=CC=2F.
What is the InChIKey of 2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The InChIKey is JKPOFAOFFIAGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2/c1-6-15-18-16-13(17)9-12(10(2)3)7-8-14(16)19(15)11(4)5/h8-11H,6-7H2,1-5H3.
What are the key properties of 2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole has a molecular weight of 262.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole is sourced from PubChem (CID 176685424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).