2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate

C14H16Cl3NO2 — CID 102401528

IUPAC2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
SMILESCC1(C)CC(NC(=O)OCC(Cl)(Cl)Cl)c2ccccc21
InChIInChI=1S/C14H16Cl3NO2/c1-13(2)7-11(9-5-3-4-6-10(9)13)18-12(19)20-8-14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19)
InChIKeyREYKQHCCLLYNED-UHFFFAOYSA-N
MW336.65 g/mol
LogP4.51
Rot. Bonds2

About 2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate

2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate (PubChem CID 102401528) has the molecular formula C14H16Cl3NO2 and a molecular weight of 336.65 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
PubChem CID102401528
Molecular FormulaC14H16Cl3NO2
Molecular Weight336.65 g/mol
Exact Mass335.02
IUPAC Name2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
SMILESCC1(C)CC(NC(=O)OCC(Cl)(Cl)Cl)c2ccccc21
InChIInChI=1S/C14H16Cl3NO2/c1-13(2)7-11(9-5-3-4-6-10(9)13)18-12(19)20-8-14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19)
InChIKeyREYKQHCCLLYNED-UHFFFAOYSA-N
XLogP4.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.65
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)propanamide
CID 120873256
4-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122007144
N-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 164632448
tert-butyl N-(6-bromo-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130067133
6-[(3,3-dimethyl-1,2-dihydroinden-1-yl)amino]pyridazine-3-carboxamide
CID 133386609
1-[(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123219
2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate
CID 168926737
2-(cyclopropylmethylamino)-N-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)acetamide;hydrochloride
CID 119758390
2-(3,3-dimethyl-1,2-dihydroinden-1-yl)-N-methylacetamide
CID 82079114
tert-butyl N-(6-cyano-3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate
CID 130119912
ethyl N-[(1R)-1'-[(2S)-2-cyclopentylpropyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]carbamate
CID 70957572
7-N-[(1S)-3,3-dimethyl-1,2-dihydroinden-1-yl]-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidine-3,7-dicarboxamide
CID 172615556

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate (CID 102401528) is 2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate is CC1(C)CC(NC(=O)OCC(Cl)(Cl)Cl)c2ccccc21.
What is the InChIKey of 2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate?
The InChIKey is REYKQHCCLLYNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO2/c1-13(2)7-11(9-5-3-4-6-10(9)13)18-12(19)20-8-14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate?
2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate has a molecular weight of 336.65 g/mol, XLogP of 4.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(3,3-dimethyl-1,2-dihydroinden-1-yl)carbamate is sourced from PubChem (CID 102401528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).