[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate

C19H24F3NO2 — CID 2801498

IUPAC[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate
SMILESCC(=NOC(=O)C(F)(F)F)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIInChI=1S/C19H24F3NO2/c1-11(23-25-16(24)19(20,21)22)14-9-12(17(2,3)4)10-15-13(14)7-8-18(15,5)6/h9-10H,7-8H2,1-6H3
InChIKeyNJESEUPOLBKJOP-UHFFFAOYSA-N
MW355.40 g/mol
LogP5.04
Rot. Bonds2

About [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate

[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate (PubChem CID 2801498) has the molecular formula C19H24F3NO2 and a molecular weight of 355.40 g/mol. Its IUPAC name is [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate
PubChem CID2801498
Molecular FormulaC19H24F3NO2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC Name[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate
SMILESCC(=NOC(=O)C(F)(F)F)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIInChI=1S/C19H24F3NO2/c1-11(23-25-16(24)19(20,21)22)14-9-12(17(2,3)4)10-15-13(14)7-8-18(15,5)6/h9-10H,7-8H2,1-6H3
InChIKeyNJESEUPOLBKJOP-UHFFFAOYSA-N
XLogP5.04
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 5759308
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CID 9583227
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CID 87781736
CID 87781736
CID 88792745
CID 88792745
CID 88792747
CID 88792747
CID 118349113
CID 118349113
CID 118371854
CID 118371854
CID 118371893
CID 118371893
CID 118374076
CID 118374076
CID 118374117
CID 118374117
CID 126653154
CID 126653154

Frequently Asked Questions

What is the IUPAC name of [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate (CID 2801498) is [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate is CC(=NOC(=O)C(F)(F)F)c1cc(C(C)(C)C)cc2c1CCC2(C)C.
What is the InChIKey of [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate?
The InChIKey is NJESEUPOLBKJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO2/c1-11(23-25-16(24)19(20,21)22)14-9-12(17(2,3)4)10-15-13(14)7-8-18(15,5)6/h9-10H,7-8H2,1-6H3.
What are the key properties of [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate?
[1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate has a molecular weight of 355.40 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethylideneamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 2801498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).