2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole

C16H12Cl2F3NO — CID 89187216

IUPAC2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole
SMILESFC(F)(F)Oc1cccc(CC2c3ccc(Cl)cc3NC2Cl)c1
InChIInChI=1S/C16H12Cl2F3NO/c17-10-4-5-12-13(15(18)22-14(12)8-10)7-9-2-1-3-11(6-9)23-16(19,20)21/h1-6,8,13,15,22H,7H2
InChIKeyRUPOUKXSIKCTIY-UHFFFAOYSA-N
MW362.18 g/mol
LogP5.56
Rot. Bonds3

About 2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole

2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole (PubChem CID 89187216) has the molecular formula C16H12Cl2F3NO and a molecular weight of 362.18 g/mol. Its IUPAC name is 2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole
PubChem CID89187216
Molecular FormulaC16H12Cl2F3NO
Molecular Weight362.18 g/mol
Exact Mass361.02
IUPAC Name2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole
SMILESFC(F)(F)Oc1cccc(CC2c3ccc(Cl)cc3NC2Cl)c1
InChIInChI=1S/C16H12Cl2F3NO/c17-10-4-5-12-13(15(18)22-14(12)8-10)7-9-2-1-3-11(6-9)23-16(19,20)21/h1-6,8,13,15,22H,7H2
InChIKeyRUPOUKXSIKCTIY-UHFFFAOYSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.18
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole?
The IUPAC name of 2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole (CID 89187216) is 2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole.
What is the SMILES notation for 2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole?
The canonical SMILES for 2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole is FC(F)(F)Oc1cccc(CC2c3ccc(Cl)cc3NC2Cl)c1.
What is the InChIKey of 2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole?
The InChIKey is RUPOUKXSIKCTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3NO/c17-10-4-5-12-13(15(18)22-14(12)8-10)7-9-2-1-3-11(6-9)23-16(19,20)21/h1-6,8,13,15,22H,7H2.
What are the key properties of 2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole?
2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole has a molecular weight of 362.18 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[[3-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1H-indole is sourced from PubChem (CID 89187216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).