1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione

C16H11ClF3NO2 — CID 69163750

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Cl)c(C(F)(F)F)c2)C2=C1C=CCC2
InChIInChI=1S/C16H11ClF3NO2/c17-12-6-5-9(7-11(12)16(18,19)20)8-21-13-4-2-1-3-10(13)14(22)15(21)23/h1,3,5-7H,2,4,8H2
InChIKeyULSWBZMGNRMCHW-UHFFFAOYSA-N
MW341.72 g/mol
LogP3.87
Rot. Bonds2

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione (PubChem CID 69163750) has the molecular formula C16H11ClF3NO2 and a molecular weight of 341.72 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione
PubChem CID69163750
Molecular FormulaC16H11ClF3NO2
Molecular Weight341.72 g/mol
Exact Mass341.04
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione
SMILESO=C1C(=O)N(Cc2ccc(Cl)c(C(F)(F)F)c2)C2=C1C=CCC2
InChIInChI=1S/C16H11ClF3NO2/c17-12-6-5-9(7-11(12)16(18,19)20)8-21-13-4-2-1-3-10(13)14(22)15(21)23/h1,3,5-7H,2,4,8H2
InChIKeyULSWBZMGNRMCHW-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-6,7-dihydroindole-2,3-dione
CID 69108160
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 75439271
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine
CID 14097041
1-chloro-4-(iodomethyl)-2-(trifluoromethyl)benzene
CID 89363824
[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,1-dioxopyrido[3,2-b][1,4]thiazin-3-one
CID 72703813
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 119034117
1-[4-chloro-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 3729076
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroxy-3H-isoindol-1-one
CID 129313493
2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[2-(dimethylamino)ethoxy]isoindole-1,3-dione
CID 118429123
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
CID 24684310

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione (CID 69163750) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione is O=C1C(=O)N(Cc2ccc(Cl)c(C(F)(F)F)c2)C2=C1C=CCC2.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione?
The InChIKey is ULSWBZMGNRMCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO2/c17-12-6-5-9(7-11(12)16(18,19)20)8-21-13-4-2-1-3-10(13)14(22)15(21)23/h1,3,5-7H,2,4,8H2.
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione has a molecular weight of 341.72 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-6,7-dihydroindole-2,3-dione is sourced from PubChem (CID 69163750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).