[2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate

C18H16F3NO2 — CID 175296637

IUPAC[2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate
SMILESCC1(C)Cc2cc(-c3cc(F)c(F)cc3F)ccc2C1OC(N)=O
InChIInChI=1S/C18H16F3NO2/c1-18(2)8-10-5-9(3-4-11(10)16(18)24-17(22)23)12-6-14(20)15(21)7-13(12)19/h3-7,16H,8H2,1-2H3,(H2,22,23)
InChIKeyMYOVFISITUCADG-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.49
Rot. Bonds2

About [2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate

[2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate (PubChem CID 175296637) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is [2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate.

Molecular Properties

Compound Name[2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate
PubChem CID175296637
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name[2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate
SMILESCC1(C)Cc2cc(-c3cc(F)c(F)cc3F)ccc2C1OC(N)=O
InChIInChI=1S/C18H16F3NO2/c1-18(2)8-10-5-9(3-4-11(10)16(18)24-17(22)23)12-6-14(20)15(21)7-13(12)19/h3-7,16H,8H2,1-2H3,(H2,22,23)
InChIKeyMYOVFISITUCADG-UHFFFAOYSA-N
XLogP4.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate?
The IUPAC name of [2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate (CID 175296637) is [2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate.
What is the SMILES notation for [2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate?
The canonical SMILES for [2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate is CC1(C)Cc2cc(-c3cc(F)c(F)cc3F)ccc2C1OC(N)=O.
What is the InChIKey of [2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate?
The InChIKey is MYOVFISITUCADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-18(2)8-10-5-9(3-4-11(10)16(18)24-17(22)23)12-6-14(20)15(21)7-13(12)19/h3-7,16H,8H2,1-2H3,(H2,22,23).
What are the key properties of [2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate?
[2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate has a molecular weight of 335.33 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-5-(2,4,5-trifluorophenyl)-1,3-dihydroinden-1-yl] carbamate is sourced from PubChem (CID 175296637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).