(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole

C65H55BrF15N9O6 — CID 160957046

IUPAC(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole
SMILESCC.FC(F)(F)c1cccc2[nH]cnc12.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C(F)(F)F)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(C)c32)cc1C(F)(F)F
InChIInChI=1S/C21H15F6N3O2.C21H18F3N3O2.C13H11BrF3NO2.C8H5F3N2.C2H6/c1-19(32,10-30-11-29-18-13(20(22,23)24)4-3-5-16(18)30)17(31)9-12-6-7-15(28-2)14(8-12)21(25,26)27;1-13-5-4-6-17-19(13)27(12-26-17)11-20(2,29)18(28)10-14-7-8-16(25-3)15(9-14)21(22,23)24;1-12(20,7-14)11(19)6-8-3-4-10(18-2)9(5-8)13(15,16)17;9-8(10,11)5-2-1-3-6-7(5)13-4-12-6;1-2/h3-8,11,32H,9-10H2,1H3;4-9,12,29H,10-11H2,1-2H3;3-5,20H,6-7H2,1H3;1-4H,(H,12,13);1-2H3/t19-;20-;12-;;/m000../s1
InChIKeySWNGTLRDQXTJDZ-QTARBCTNSA-N
MW1423.09 g/mol
LogP16.79
Rot. Bonds14

About (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole

(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole (PubChem CID 160957046) has the molecular formula C65H55BrF15N9O6 and a molecular weight of 1423.09 g/mol. Its IUPAC name is (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole
PubChem CID160957046
Molecular FormulaC65H55BrF15N9O6
Molecular Weight1423.09 g/mol
Exact Mass1421.32
IUPAC Name(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole
SMILESCC.FC(F)(F)c1cccc2[nH]cnc12.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C(F)(F)F)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(C)c32)cc1C(F)(F)F
InChIInChI=1S/C21H15F6N3O2.C21H18F3N3O2.C13H11BrF3NO2.C8H5F3N2.C2H6/c1-19(32,10-30-11-29-18-13(20(22,23)24)4-3-5-16(18)30)17(31)9-12-6-7-15(28-2)14(8-12)21(25,26)27;1-13-5-4-6-17-19(13)27(12-26-17)11-20(2,29)18(28)10-14-7-8-16(25-3)15(9-14)21(22,23)24;1-12(20,7-14)11(19)6-8-3-4-10(18-2)9(5-8)13(15,16)17;9-8(10,11)5-2-1-3-6-7(5)13-4-12-6;1-2/h3-8,11,32H,9-10H2,1H3;4-9,12,29H,10-11H2,1-2H3;3-5,20H,6-7H2,1H3;1-4H,(H,12,13);1-2H3/t19-;20-;12-;;/m000../s1
InChIKeySWNGTLRDQXTJDZ-QTARBCTNSA-N
XLogP16.79
TPSA189.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.09
LogP ≤ 516.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole (CID 160957046) is (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole is CC.FC(F)(F)c1cccc2[nH]cnc12.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CBr)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3c(C(F)(F)F)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cnc3cccc(C)c32)cc1C(F)(F)F.
What is the InChIKey of (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is SWNGTLRDQXTJDZ-QTARBCTNSA-N. The full InChI is InChI=1S/C21H15F6N3O2.C21H18F3N3O2.C13H11BrF3NO2.C8H5F3N2.C2H6/c1-19(32,10-30-11-29-18-13(20(22,23)24)4-3-5-16(18)30)17(31)9-12-6-7-15(28-2)14(8-12)21(25,26)27;1-13-5-4-6-17-19(13)27(12-26-17)11-20(2,29)18(28)10-14-7-8-16(25-3)15(9-14)21(22,23)24;1-12(20,7-14)11(19)6-8-3-4-10(18-2)9(5-8)13(15,16)17;9-8(10,11)5-2-1-3-6-7(5)13-4-12-6;1-2/h3-8,11,32H,9-10H2,1H3;4-9,12,29H,10-11H2,1-2H3;3-5,20H,6-7H2,1H3;1-4H,(H,12,13);1-2H3/t19-;20-;12-;;/m000../s1.
What are the key properties of (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole?
(3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 1423.09 g/mol, XLogP of 16.79, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-bromo-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;ethane;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(7-methylbenzimidazol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-[4-(trifluoromethyl)benzimidazol-1-yl]butan-2-one;4-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 160957046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).