1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one

C18H20BrF3N2O — CID 150076467

IUPAC1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one
SMILESCC(C)CN1C(=O)N(c2cccc(Br)c2)C2CC=C(C(F)(F)F)CC21
InChIInChI=1S/C18H20BrF3N2O/c1-11(2)10-23-16-8-12(18(20,21)22)6-7-15(16)24(17(23)25)14-5-3-4-13(19)9-14/h3-6,9,11,15-16H,7-8,10H2,1-2H3
InChIKeyDQJGMTSJKPBQBN-UHFFFAOYSA-N
MW417.27 g/mol
LogP5.37
Rot. Bonds3

About 1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one

1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one (PubChem CID 150076467) has the molecular formula C18H20BrF3N2O and a molecular weight of 417.27 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one
PubChem CID150076467
Molecular FormulaC18H20BrF3N2O
Molecular Weight417.27 g/mol
Exact Mass416.07
IUPAC Name1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one
SMILESCC(C)CN1C(=O)N(c2cccc(Br)c2)C2CC=C(C(F)(F)F)CC21
InChIInChI=1S/C18H20BrF3N2O/c1-11(2)10-23-16-8-12(18(20,21)22)6-7-15(16)24(17(23)25)14-5-3-4-13(19)9-14/h3-6,9,11,15-16H,7-8,10H2,1-2H3
InChIKeyDQJGMTSJKPBQBN-UHFFFAOYSA-N
XLogP5.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.27
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Aza-bicyclo[2.2.2]oct-3-yl)-3-(3-bromo-phenyl)-imidazolidin-2-one
CID 10784029
1-(4-Bromophenyl)-3-methylimidazolidin-2-one
CID 82648483
3-(4-Bromophenyl)-4-ethyl-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 14050274
1-(4-Bromo-3-methylphenyl)-3-(3-(trifluoromethyl)phenyl)imidazolidin-2-one
CID 69464922
1-(3-Bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,7a-dihydrobenzimidazol-2-one
CID 118325017
1-(3-Bromophenyl)-3-(cyclopentylmethyl)-5-(trifluoromethyl)benzimidazol-2-one
CID 118325139
3-(3-bromophenyl)-6-(trifluoromethyl)-3a,7a-dihydro-1H-benzimidazol-2-one
CID 118325141
1-(4-Bromo-2-fluorophenyl)-3-methylimidazolidin-2-one
CID 123342692
1-(4-Bromo-3-fluorophenyl)-3-[(2,5-difluorophenyl)methyl]imidazolidin-2-one
CID 126696578
1-(4-Bromo-3-fluorophenyl)-4-(2,4-difluorophenyl)-3-methylimidazolidin-2-one
CID 126696733
1-(4-Bromo-3-fluorophenyl)-4-(3,4-difluorophenyl)-3-methylimidazolidin-2-one
CID 126696805
1-(4-Bromo-3-fluorophenyl)-4-(4-fluorophenyl)-3-methylimidazolidin-2-one
CID 126696825

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one?
The IUPAC name of 1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one (CID 150076467) is 1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one?
The canonical SMILES for 1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one is CC(C)CN1C(=O)N(c2cccc(Br)c2)C2CC=C(C(F)(F)F)CC21.
What is the InChIKey of 1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one?
The InChIKey is DQJGMTSJKPBQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF3N2O/c1-11(2)10-23-16-8-12(18(20,21)22)6-7-15(16)24(17(23)25)14-5-3-4-13(19)9-14/h3-6,9,11,15-16H,7-8,10H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one?
1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one has a molecular weight of 417.27 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(2-methylpropyl)-5-(trifluoromethyl)-3a,4,7,7a-tetrahydrobenzimidazol-2-one is sourced from PubChem (CID 150076467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).