1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid

C17H16FNO2 — CID 46872280

IUPAC1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccccc3)c(F)c2)C1
InChIInChI=1S/C17H16FNO2/c18-16-8-12(9-19-10-14(11-19)17(20)21)6-7-15(16)13-4-2-1-3-5-13/h1-8,14H,9-11H2,(H,20,21)
InChIKeyXWZDLTRSJJCYMA-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.01
Rot. Bonds4

About 1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid

1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 46872280) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID46872280
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3ccccc3)c(F)c2)C1
InChIInChI=1S/C17H16FNO2/c18-16-8-12(9-19-10-14(11-19)17(20)21)6-7-15(16)13-4-2-1-3-5-13/h1-8,14H,9-11H2,(H,20,21)
InChIKeyXWZDLTRSJJCYMA-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Nonylbenzyl)azetidine-3-carboxylic acid
CID 10149721
1-(4-(3-(Trifluoromethyl)phenethyl)benzyl)azetidine-3-carboxylic acid
CID 49830919
1-[[4-(4-Methylphenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451753
1-(4-(2-Phenylacetyl)benzyl)azetidine-3-carboxylic acid
CID 59451795
1-[[4-(4-Ethylphenyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 59451813
1-[[4-[3-(Trifluoromethyl)phenyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 59451824
1-(4-Phenethylbenzyl)azetidine-3-carboxylic acid
CID 59451883
1-Benzylazetidine-3-carboxylic acid
CID 3161318
1-[(4-Octylphenyl)methyl]azetidine-3-carboxylic acid
CID 101863648
1-[(4-Hex-1-ynylphenyl)methyl]azetidine-3-carboxylic acid
CID 46873764
1-(Diphenylmethyl)azetidine-3-carboxylic acid
CID 2735440
N'-benzyl-N'-[(4-propan-2-ylphenyl)methyl]butane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 49796750

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid (CID 46872280) is 1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3ccccc3)c(F)c2)C1.
What is the InChIKey of 1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is XWZDLTRSJJCYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c18-16-8-12(9-19-10-14(11-19)17(20)21)6-7-15(16)13-4-2-1-3-5-13/h1-8,14H,9-11H2,(H,20,21).
What are the key properties of 1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid?
1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-phenylphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 46872280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).