2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate

C16H15Cl3N2O2 — CID 146612128

IUPAC2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate
SMILESN#Cc1c2c(c(NC(=O)OCC(Cl)(Cl)Cl)c3c1CCC3)CCC2
InChIInChI=1S/C16H15Cl3N2O2/c17-16(18,19)8-23-15(22)21-14-11-5-1-3-9(11)13(7-20)10-4-2-6-12(10)14/h1-6,8H2,(H,21,22)
InChIKeyCOUWPZGFQYNRFC-UHFFFAOYSA-N
MW373.67 g/mol
LogP4.45
Rot. Bonds2

About 2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate

2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate (PubChem CID 146612128) has the molecular formula C16H15Cl3N2O2 and a molecular weight of 373.67 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate
PubChem CID146612128
Molecular FormulaC16H15Cl3N2O2
Molecular Weight373.67 g/mol
Exact Mass372.02
IUPAC Name2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate
SMILESN#Cc1c2c(c(NC(=O)OCC(Cl)(Cl)Cl)c3c1CCC3)CCC2
InChIInChI=1S/C16H15Cl3N2O2/c17-16(18,19)8-23-15(22)21-14-11-5-1-3-9(11)13(7-20)10-4-2-6-12(10)14/h1-6,8H2,(H,21,22)
InChIKeyCOUWPZGFQYNRFC-UHFFFAOYSA-N
XLogP4.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trichloroethyl N-(2-formyl-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)carbamate
CID 146618234
2,2,2-trichloroethyl N-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)carbamate
CID 146571299
2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate
CID 146618652
2,2,2-trichloroethyl N-[3-cyano-5-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
CID 88864530
1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile
CID 22157187
1-[amino-[2-[(2S)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 175994523
3-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2,2-dimethylpropanamide
CID 115426629
2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate
CID 43168455
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)oxy]acetohydrazide
CID 132558027
1-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[4-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]urea
CID 164927406
2,2,2-trifluoroethyl N-(2,4,6-trimethylphenyl)carbamate
CID 39871502
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxyacetamide
CID 60718422

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate (CID 146612128) is 2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate is N#Cc1c2c(c(NC(=O)OCC(Cl)(Cl)Cl)c3c1CCC3)CCC2.
What is the InChIKey of 2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate?
The InChIKey is COUWPZGFQYNRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3N2O2/c17-16(18,19)8-23-15(22)21-14-11-5-1-3-9(11)13(7-20)10-4-2-6-12(10)14/h1-6,8H2,(H,21,22).
What are the key properties of 2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate?
2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate has a molecular weight of 373.67 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamate is sourced from PubChem (CID 146612128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).