1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid

C20H18F3NO3 — CID 70557327

IUPAC1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid
SMILESCC(C(=O)N1CCC1C(=O)O)c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO3/c1-12(18(25)24-10-9-17(24)19(26)27)13-5-4-6-14(11-13)15-7-2-3-8-16(15)20(21,22)23/h2-8,11-12,17H,9-10H2,1H3,(H,26,27)
InChIKeyDMDPBYIMOSMVBH-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.16
Rot. Bonds4

About 1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid

1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid (PubChem CID 70557327) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid
PubChem CID70557327
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid
SMILESCC(C(=O)N1CCC1C(=O)O)c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO3/c1-12(18(25)24-10-9-17(24)19(26)27)13-5-4-6-14(11-13)15-7-2-3-8-16(15)20(21,22)23/h2-8,11-12,17H,9-10H2,1H3,(H,26,27)
InChIKeyDMDPBYIMOSMVBH-UHFFFAOYSA-N
XLogP4.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid (CID 70557327) is 1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid is CC(C(=O)N1CCC1C(=O)O)c1cccc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid?
The InChIKey is DMDPBYIMOSMVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-12(18(25)24-10-9-17(24)19(26)27)13-5-4-6-14(11-13)15-7-2-3-8-16(15)20(21,22)23/h2-8,11-12,17H,9-10H2,1H3,(H,26,27).
What are the key properties of 1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid?
1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid has a molecular weight of 377.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 70557327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).