N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole

C25H19Br4F6N3O — CID 157298814

IUPACN-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole
SMILESCc1c(N)cccc1Br.FC(F)(F)c1cc2c(Br)cccc2[nH]1.O=C(Nc1cccc(Br)c1CBr)C(F)(F)F
InChIInChI=1S/C9H6Br2F3NO.C9H5BrF3N.C7H8BrN/c10-4-5-6(11)2-1-3-7(5)15-8(16)9(12,13)14;10-6-2-1-3-7-5(6)4-8(14-7)9(11,12)13;1-5-6(8)3-2-4-7(5)9/h1-3H,4H2,(H,15,16);1-4,14H;2-4H,9H2,1H3
InChIKeyBBQQCLKBZIIRRD-UHFFFAOYSA-N
MW811.05 g/mol
LogP10.13
Rot. Bonds2

About N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole

N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole (PubChem CID 157298814) has the molecular formula C25H19Br4F6N3O and a molecular weight of 811.05 g/mol. Its IUPAC name is N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound NameN-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole
PubChem CID157298814
Molecular FormulaC25H19Br4F6N3O
Molecular Weight811.05 g/mol
Exact Mass806.82
IUPAC NameN-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole
SMILESCc1c(N)cccc1Br.FC(F)(F)c1cc2c(Br)cccc2[nH]1.O=C(Nc1cccc(Br)c1CBr)C(F)(F)F
InChIInChI=1S/C9H6Br2F3NO.C9H5BrF3N.C7H8BrN/c10-4-5-6(11)2-1-3-7(5)15-8(16)9(12,13)14;10-6-2-1-3-7-5(6)4-8(14-7)9(11,12)13;1-5-6(8)3-2-4-7(5)9/h1-3H,4H2,(H,15,16);1-4,14H;2-4H,9H2,1H3
InChIKeyBBQQCLKBZIIRRD-UHFFFAOYSA-N
XLogP10.13
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.05
LogP ≤ 510.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Bromo-phenyl)-2-[2-(4-fluoro-phenyl)-1H-indol-3-yl]-acetamide
CID 10070927
4-bromo-2-phenyl-1H-indole
CID 15151163
N-[2-(9H-carbazol-1-yl)phenyl]-2,2,2-trifluoroacetamide
CID 145970203
N-[2-(2,6-dibromo-1H-indol-3-yl)ethyl]-2,2,2-trifluoroacetamide
CID 44286008
4-Bromo-2-(trifluoromethyl)-1H-indole
CID 53402593
2,2,2-trifluoro-N-[2-(1H-indol-2-yl)phenyl]acetamide
CID 12148152
3-(2-bromo-4-fluorobenzyl)-2-phenyl-1H-indole
CID 172635484
3-(2-bromo-5-fluorobenzyl)-2-phenyl-1H-indole
CID 172635486
3-(2-bromo-6-fluorobenzyl)-2-phenyl-1H-indole
CID 172635488
3-(2-bromo-5-fluorobenzyl)-2-methyl-1H-indole
CID 172635495
3-(2-bromo-6-fluorobenzyl)-2-methyl-1H-indole
CID 172635497
3-(2-bromobenzyl)-5-fluoro-2-methyl-1H-indole
CID 172635504

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole?
The IUPAC name of N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole (CID 157298814) is N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole.
What is the SMILES notation for N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole?
The canonical SMILES for N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole is Cc1c(N)cccc1Br.FC(F)(F)c1cc2c(Br)cccc2[nH]1.O=C(Nc1cccc(Br)c1CBr)C(F)(F)F.
What is the InChIKey of N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole?
The InChIKey is BBQQCLKBZIIRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F3NO.C9H5BrF3N.C7H8BrN/c10-4-5-6(11)2-1-3-7(5)15-8(16)9(12,13)14;10-6-2-1-3-7-5(6)4-8(14-7)9(11,12)13;1-5-6(8)3-2-4-7(5)9/h1-3H,4H2,(H,15,16);1-4,14H;2-4H,9H2,1H3.
What are the key properties of N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole?
N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole has a molecular weight of 811.05 g/mol, XLogP of 10.13, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(bromomethyl)phenyl]-2,2,2-trifluoroacetamide;3-bromo-2-methylaniline;4-bromo-2-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 157298814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).