3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol

C15H16BrF3N2O2 — CID 169030957

IUPAC3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(n2cnc3cc(OCCBr)cc(C(F)(F)F)c32)C1
InChIInChI=1S/C15H16BrF3N2O2/c1-14(22)6-9(7-14)21-8-20-12-5-10(23-3-2-16)4-11(13(12)21)15(17,18)19/h4-5,8-9,22H,2-3,6-7H2,1H3
InChIKeyRHSVRLFNGZGMQM-UHFFFAOYSA-N
MW393.20 g/mol
LogP3.91
Rot. Bonds4

About 3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol

3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 169030957) has the molecular formula C15H16BrF3N2O2 and a molecular weight of 393.20 g/mol. Its IUPAC name is 3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol
PubChem CID169030957
Molecular FormulaC15H16BrF3N2O2
Molecular Weight393.20 g/mol
Exact Mass392.03
IUPAC Name3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(n2cnc3cc(OCCBr)cc(C(F)(F)F)c32)C1
InChIInChI=1S/C15H16BrF3N2O2/c1-14(22)6-9(7-14)21-8-20-12-5-10(23-3-2-16)4-11(13(12)21)15(17,18)19/h4-5,8-9,22H,2-3,6-7H2,1H3
InChIKeyRHSVRLFNGZGMQM-UHFFFAOYSA-N
XLogP3.91
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177303969
[5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium
CID 176678092
(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
CID 177304512
1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one
CID 170121616
4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
CID 177304373
tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 177304344
3-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
CID 177304529
1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol
CID 169030897
4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
CID 177304149
3-[5-bromo-7-(difluoromethoxy)benzimidazol-1-yl]-1-methylcyclobutan-1-ol
CID 168998449
(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-methylbenzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177303994
5-chloro-1'-[2-[7-(difluoromethyl)-1-(3-hydroxy-3-methylcyclobutyl)benzimidazol-5-yl]oxyethyl]spiro[1H-indole-3,4'-piperidine]-2-one
CID 168997711

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol (CID 169030957) is 3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol is CC1(O)CC(n2cnc3cc(OCCBr)cc(C(F)(F)F)c32)C1.
What is the InChIKey of 3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is RHSVRLFNGZGMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3N2O2/c1-14(22)6-9(7-14)21-8-20-12-5-10(23-3-2-16)4-11(13(12)21)15(17,18)19/h4-5,8-9,22H,2-3,6-7H2,1H3.
What are the key properties of 3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol?
3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 393.20 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 169030957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).