1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C21H26F3NO3 — CID 155440893

IUPAC1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCC1Cc2cc(OCCCC(F)(F)F)ccc2C=C1CN1CC(C(=O)O)C1
InChIInChI=1S/C21H26F3NO3/c1-2-14-8-16-10-19(28-7-3-6-21(22,23)24)5-4-15(16)9-17(14)11-25-12-18(13-25)20(26)27/h4-5,9-10,14,18H,2-3,6-8,11-13H2,1H3,(H,26,27)
InChIKeyNNRRMCDTFBOPTD-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.39
Rot. Bonds8

About 1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 155440893) has the molecular formula C21H26F3NO3 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID155440893
Molecular FormulaC21H26F3NO3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCC1Cc2cc(OCCCC(F)(F)F)ccc2C=C1CN1CC(C(=O)O)C1
InChIInChI=1S/C21H26F3NO3/c1-2-14-8-16-10-19(28-7-3-6-21(22,23)24)5-4-15(16)9-17(14)11-25-12-18(13-25)20(26)27/h4-5,9-10,14,18H,2-3,6-8,11-13H2,1H3,(H,26,27)
InChIKeyNNRRMCDTFBOPTD-UHFFFAOYSA-N
XLogP4.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434317
1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434450
N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
CID 170710329
1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434454
1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139435142
methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 139435681
1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 153336476
1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176929830
N-(2-hydroxypropyl)-1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
CID 170710327
1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434319
(2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene
CID 155755695
1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile
CID 139435137

Frequently Asked Questions

What is the IUPAC name of 1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 155440893) is 1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CCC1Cc2cc(OCCCC(F)(F)F)ccc2C=C1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NNRRMCDTFBOPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO3/c1-2-14-8-16-10-19(28-7-3-6-21(22,23)24)5-4-15(16)9-17(14)11-25-12-18(13-25)20(26)27/h4-5,9-10,14,18H,2-3,6-8,11-13H2,1H3,(H,26,27).
What are the key properties of 1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155440893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).