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

C19H17ClF3NO3 — CID 59451793

IUPAC1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)c(Cl)c2)C1
InChIInChI=1S/C19H17ClF3NO3/c20-16-7-12(8-24-9-14(10-24)18(25)26)4-5-17(16)27-11-13-2-1-3-15(6-13)19(21,22)23/h1-7,14H,8-11H2,(H,25,26)
InChIKeyBNVXTRHZRYNIIM-UHFFFAOYSA-N
MW399.80 g/mol
LogP4.45
Rot. Bonds6

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

1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 59451793) has the molecular formula C19H17ClF3NO3 and a molecular weight of 399.80 g/mol. Its IUPAC name is 1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID59451793
Molecular FormulaC19H17ClF3NO3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC Name1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)c(Cl)c2)C1
InChIInChI=1S/C19H17ClF3NO3/c20-16-7-12(8-24-9-14(10-24)18(25)26)4-5-17(16)27-11-13-2-1-3-15(6-13)19(21,22)23/h1-7,14H,8-11H2,(H,25,26)
InChIKeyBNVXTRHZRYNIIM-UHFFFAOYSA-N
XLogP4.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 59451793) is 1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)c(Cl)c2)C1.
What is the InChIKey of 1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BNVXTRHZRYNIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO3/c20-16-7-12(8-24-9-14(10-24)18(25)26)4-5-17(16)27-11-13-2-1-3-15(6-13)19(21,22)23/h1-7,14H,8-11H2,(H,25,26).
What are the key properties of 1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 399.80 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).