1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole

C23H14BrF6N — CID 162539599

IUPAC1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole
SMILESFC(F)(F)c1cc(-c2c(Br)c3ccccc3n2Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H14BrF6N/c24-20-18-8-4-5-9-19(18)31(13-14-6-2-1-3-7-14)21(20)15-10-16(22(25,26)27)12-17(11-15)23(28,29)30/h1-12H,13H2
InChIKeyFILPSMXXYQUYST-UHFFFAOYSA-N
MW498.26 g/mol
LogP8.16
Rot. Bonds3

About 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole

1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole (PubChem CID 162539599) has the molecular formula C23H14BrF6N and a molecular weight of 498.26 g/mol. Its IUPAC name is 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole.

Molecular Properties

Compound Name1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole
PubChem CID162539599
Molecular FormulaC23H14BrF6N
Molecular Weight498.26 g/mol
Exact Mass497.02
IUPAC Name1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole
SMILESFC(F)(F)c1cc(-c2c(Br)c3ccccc3n2Cc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H14BrF6N/c24-20-18-8-4-5-9-19(18)31(13-14-6-2-1-3-7-14)21(20)15-10-16(22(25,26)27)12-17(11-15)23(28,29)30/h1-12H,13H2
InChIKeyFILPSMXXYQUYST-UHFFFAOYSA-N
XLogP8.16
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.26
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-3-bromo-2-[3-(trifluoromethyl)phenyl]indole
CID 162539598
3-bromo-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indole
CID 59066261
1-benzyl-2,4,5-tris[3,5-bis(trifluoromethyl)phenyl]imidazole
CID 138757291
1-benzyl-3-[4-(1-benzyl-2-phenylindol-3-yl)phenyl]-2-phenylindole
CID 86235085
5,7-dibenzylindolo[2,3-b]carbazole-6,12-dione
CID 101168915
9-benzyl-2-bromocarbazole
CID 123133636
2-[1-[(4-tert-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]indol-3-yl]-2-oxoacetic acid
CID 150721720
1-benzyl-2-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]benzimidazole
CID 139721542
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
3-methoxy-4-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-2-one
CID 142438224
1-benzyl-2-phenylquinoline-4-thione
CID 11381842
9-[[3-(carbazol-9-ylmethyl)phenyl]methyl]carbazole
CID 67781407

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole?
The IUPAC name of 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole (CID 162539599) is 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole.
What is the SMILES notation for 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole?
The canonical SMILES for 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole is FC(F)(F)c1cc(-c2c(Br)c3ccccc3n2Cc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole?
The InChIKey is FILPSMXXYQUYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF6N/c24-20-18-8-4-5-9-19(18)31(13-14-6-2-1-3-7-14)21(20)15-10-16(22(25,26)27)12-17(11-15)23(28,29)30/h1-12H,13H2.
What are the key properties of 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole?
1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole has a molecular weight of 498.26 g/mol, XLogP of 8.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[3,5-bis(trifluoromethyl)phenyl]-3-bromoindole is sourced from PubChem (CID 162539599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).