1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate

C75H57BrF18N4O8 — CID 160001396

IUPAC1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
SMILESCOC(=O)C1=CC2=C(C=C1)NC=C2.COC(=O)C1=CC2=C(C=C1)NC(=C2)CC3=C(C=C(C=C3)F)C(F)(F)F.COC(=O)C1=CC2=C(C=C1)N(C(=C2)CC3=C(C=C(C=C3)F)C(F)(F)F)CCF.C1=CC2=C(C=C1C(=O)O)C=C(N2CCF)CC3=C(C=C(C=C3)F)C(F)(F)F.C1=CC(=C(C=C1F)C(F)(F)F)CBr
InChIInChI=1S/C20H16F5NO2.C19H14F5NO2.C18H13F4NO2.C10H9NO2.C8H5BrF4/c1-28-19(27)13-3-5-18-14(8-13)10-16(26(18)7-6-21)9-12-2-4-15(22)11-17(12)20(23,24)25;20-5-6-25-15(9-13-7-12(18(26)27)2-4-17(13)25)8-11-1-3-14(21)10-16(11)19(22,23)24;1-25-17(24)11-3-5-16-12(6-11)8-14(23-16)7-10-2-4-13(19)9-15(10)18(20,21)22;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;9-4-5-1-2-6(10)3-7(5)8(11,12)13/h2-5,8,10-11H,6-7,9H2,1H3;1-4,7,9-10H,5-6,8H2,(H,26,27);2-6,8-9,23H,7H2,1H3;2-6,11H,1H3;1-3H,4H2
InChIKeyOIFFGAXQMMUKDS-UHFFFAOYSA-N
MW1564.10 g/mol
LogP—
Rot. Bonds18

About 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate

1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate (PubChem CID 160001396) has the molecular formula C75H57BrF18N4O8 and a molecular weight of 1564.10 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate.

Molecular Properties

Compound Name1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
PubChem CID160001396
Molecular FormulaC75H57BrF18N4O8
Molecular Weight1564.10 g/mol
Exact Mass1562.31
IUPAC Name1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
SMILESCOC(=O)C1=CC2=C(C=C1)NC=C2.COC(=O)C1=CC2=C(C=C1)NC(=C2)CC3=C(C=C(C=C3)F)C(F)(F)F.COC(=O)C1=CC2=C(C=C1)N(C(=C2)CC3=C(C=C(C=C3)F)C(F)(F)F)CCF.C1=CC2=C(C=C1C(=O)O)C=C(N2CCF)CC3=C(C=C(C=C3)F)C(F)(F)F.C1=CC(=C(C=C1F)C(F)(F)F)CBr
InChIInChI=1S/C20H16F5NO2.C19H14F5NO2.C18H13F4NO2.C10H9NO2.C8H5BrF4/c1-28-19(27)13-3-5-18-14(8-13)10-16(26(18)7-6-21)9-12-2-4-15(22)11-17(12)20(23,24)25;20-5-6-25-15(9-13-7-12(18(26)27)2-4-17(13)25)8-11-1-3-14(21)10-16(11)19(22,23)24;1-25-17(24)11-3-5-16-12(6-11)8-14(23-16)7-10-2-4-13(19)9-15(10)18(20,21)22;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;9-4-5-1-2-6(10)3-7(5)8(11,12)13/h2-5,8,10-11H,6-7,9H2,1H3;1-4,7,9-10H,5-6,8H2,(H,26,27);2-6,8-9,23H,7H2,1H3;2-6,11H,1H3;1-3H,4H2
InChIKeyOIFFGAXQMMUKDS-UHFFFAOYSA-N
XLogP—
TPSA158.00 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms106
Complexity1930

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001564.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate?
The IUPAC name of 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate (CID 160001396) is 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate.
What is the SMILES notation for 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate?
The canonical SMILES for 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate is COC(=O)C1=CC2=C(C=C1)NC=C2.COC(=O)C1=CC2=C(C=C1)NC(=C2)CC3=C(C=C(C=C3)F)C(F)(F)F.COC(=O)C1=CC2=C(C=C1)N(C(=C2)CC3=C(C=C(C=C3)F)C(F)(F)F)CCF.C1=CC2=C(C=C1C(=O)O)C=C(N2CCF)CC3=C(C=C(C=C3)F)C(F)(F)F.C1=CC(=C(C=C1F)C(F)(F)F)CBr.
What is the InChIKey of 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate?
The InChIKey is OIFFGAXQMMUKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5NO2.C19H14F5NO2.C18H13F4NO2.C10H9NO2.C8H5BrF4/c1-28-19(27)13-3-5-18-14(8-13)10-16(26(18)7-6-21)9-12-2-4-15(22)11-17(12)20(23,24)25;20-5-6-25-15(9-13-7-12(18(26)27)2-4-17(13)25)8-11-1-3-14(21)10-16(11)19(22,23)24;1-25-17(24)11-3-5-16-12(6-11)8-14(23-16)7-10-2-4-13(19)9-15(10)18(20,21)22;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;9-4-5-1-2-6(10)3-7(5)8(11,12)13/h2-5,8,10-11H,6-7,9H2,1H3;1-4,7,9-10H,5-6,8H2,(H,26,27);2-6,8-9,23H,7H2,1H3;2-6,11H,1H3;1-3H,4H2.
What are the key properties of 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate?
1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate has a molecular weight of 1564.10 g/mol, XLogP of not available, 18 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-fluoro-2-(trifluoromethyl)benzene;1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylic acid;methyl 1-(2-fluoroethyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxylate;methyl 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate is sourced from PubChem (CID 160001396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).