1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

C20H20F3NO3 — CID 176930273

IUPAC1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO3/c1-13-7-14(9-24-10-16(11-24)19(25)26)5-6-18(13)27-12-15-3-2-4-17(8-15)20(21,22)23/h2-8,16H,9-12H2,1H3,(H,25,26)
InChIKeyFIQYEKUEUHUROZ-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.11
Rot. Bonds6

About 1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176930273) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID176930273
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H20F3NO3/c1-13-7-14(9-24-10-16(11-24)19(25)26)5-6-18(13)27-12-15-3-2-4-17(8-15)20(21,22)23/h2-8,16H,9-12H2,1H3,(H,25,26)
InChIKeyFIQYEKUEUHUROZ-UHFFFAOYSA-N
XLogP4.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176931022
1-[[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N,N-dimethylazetidine-3-carboxamide
CID 176930406
N-methyl-1-[[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxamide
CID 176930885
1-[[4-[(6-cyano-2-pyridinyl)methoxy]-3-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930816
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
1-[[3-methyl-4-[[5-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930339
1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 70963808
1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930898
1-[3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
CID 161096895
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976
1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
CID 86226767
1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 91150205

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 176930273) is 1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(CN2CC(C(=O)O)C2)ccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is FIQYEKUEUHUROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-13-7-14(9-24-10-16(11-24)19(25)26)5-6-18(13)27-12-15-3-2-4-17(8-15)20(21,22)23/h2-8,16H,9-12H2,1H3,(H,25,26).
What are the key properties of 1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176930273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).