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

C18H16F3NO2 — CID 175296769

IUPAC[2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate
SMILESCC1(C)Cc2ccccc2C1(OC(N)=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C18H16F3NO2/c1-17(2)9-10-5-3-4-6-11(10)18(17,24-16(22)23)12-7-14(20)15(21)8-13(12)19/h3-8H,9H2,1-2H3,(H2,22,23)
InChIKeyJDGKERIFROJVNR-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.03
Rot. Bonds2

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

[2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate (PubChem CID 175296769) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is [2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate.

Molecular Properties

Compound Name[2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate
PubChem CID175296769
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name[2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate
SMILESCC1(C)Cc2ccccc2C1(OC(N)=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C18H16F3NO2/c1-17(2)9-10-5-3-4-6-11(10)18(17,24-16(22)23)12-7-14(20)15(21)8-13(12)19/h3-8H,9H2,1-2H3,(H2,22,23)
InChIKeyJDGKERIFROJVNR-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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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Related Compounds

1-(2,4,5-trifluorophenyl)cyclobutane-1-carboxamide
CID 129032674
[(1S,2S)-1-tert-butyl-2-methoxy-2,3-dihydroinden-1-yl] carbamate
CID 151373930
methyl 3-(2-fluorophenyl)bicyclo[1.1.0]butane-1-carboxylate
CID 164584289
1-(1-hydroxy-2,2-dimethyl-3H-inden-1-yl)propan-1-one
CID 12992269
methyl 7-hydroxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 14546673
(7-iodo-7-bicyclo[4.2.0]octa-1,3,5-trienyl) acetate
CID 140709227
3-(1,2,2-trimethyl-3H-inden-1-yl)imidazole-4-carboxylic acid
CID 154164416
[3-fluoro-4-(3-methyloxetan-3-yl)phenyl] carbamate
CID 175535957
methyl N-(1-methyl-2,3-dihydroinden-1-yl)carbamate
CID 145156027
[(1S)-2-carbamoyl-1-(4-fluorophenyl)-3,4-dihydroisoquinolin-1-yl] carbamate
CID 175596647
(3S)-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 144752906
(3-fluoro-3-hydroxy-1,2-dihydroinden-2-yl) carbamate
CID 174934664

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate?
The IUPAC name of [2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate (CID 175296769) is [2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate.
What is the SMILES notation for [2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate?
The canonical SMILES for [2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate is CC1(C)Cc2ccccc2C1(OC(N)=O)c1cc(F)c(F)cc1F.
What is the InChIKey of [2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate?
The InChIKey is JDGKERIFROJVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-17(2)9-10-5-3-4-6-11(10)18(17,24-16(22)23)12-7-14(20)15(21)8-13(12)19/h3-8H,9H2,1-2H3,(H2,22,23).
What are the key properties of [2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate?
[2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate has a molecular weight of 335.33 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-1-(2,4,5-trifluorophenyl)-3H-inden-1-yl] carbamate is sourced from PubChem (CID 175296769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).