5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid

C16H13ClF3NO5 — CID 46214331

IUPAC5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid
SMILESO=C(O)c1cc(COc2ccc(Cl)cc2OC2CNC2)oc1C(F)(F)F
InChIInChI=1S/C16H13ClF3NO5/c17-8-1-2-12(13(3-8)25-10-5-21-6-10)24-7-9-4-11(15(22)23)14(26-9)16(18,19)20/h1-4,10,21H,5-7H2,(H,22,23)
InChIKeyYMPLEOWADWWDPF-UHFFFAOYSA-N
MW391.73 g/mol
LogP3.58
Rot. Bonds6

About 5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid

5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid (PubChem CID 46214331) has the molecular formula C16H13ClF3NO5 and a molecular weight of 391.73 g/mol. Its IUPAC name is 5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid
PubChem CID46214331
Molecular FormulaC16H13ClF3NO5
Molecular Weight391.73 g/mol
Exact Mass391.04
IUPAC Name5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid
SMILESO=C(O)c1cc(COc2ccc(Cl)cc2OC2CNC2)oc1C(F)(F)F
InChIInChI=1S/C16H13ClF3NO5/c17-8-1-2-12(13(3-8)25-10-5-21-6-10)24-7-9-4-11(15(22)23)14(26-9)16(18,19)20/h1-4,10,21H,5-7H2,(H,22,23)
InChIKeyYMPLEOWADWWDPF-UHFFFAOYSA-N
XLogP3.58
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.73
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-chloro-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
CID 58405153
3-(5-chloro-2-phenylmethoxyphenoxy)azetidine
CID 58405156
3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]azetidine
CID 58405050
2-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-4-(trifluoromethyl)pyridine
CID 58405172
3-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-chlorophenoxy]azetidine
CID 58405063
3-[5-chloro-2-[2-(4-chlorophenyl)ethoxy]phenoxy]azetidine
CID 58405106
3-[5-chloro-2-(2-methylphenoxy)phenoxy]azetidine;2,2,2-trifluoroacetic acid
CID 67347020
2-[(5-bromofuran-2-yl)methoxy]-5-chlorobenzoic acid
CID 61379285
3-[5-chloro-2-[2-(2-chlorophenyl)ethoxy]phenoxy]azetidine
CID 90792059
3-[5-chloro-2-[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]phenoxy]azetidine;2,2,2-trifluoroacetic acid
CID 87365346
4-chloro-2-cyclobutyloxybenzoic acid
CID 63082704
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenoxy]azetidine
CID 46215489

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid?
The IUPAC name of 5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid (CID 46214331) is 5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid?
The canonical SMILES for 5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid is O=C(O)c1cc(COc2ccc(Cl)cc2OC2CNC2)oc1C(F)(F)F.
What is the InChIKey of 5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid?
The InChIKey is YMPLEOWADWWDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO5/c17-8-1-2-12(13(3-8)25-10-5-21-6-10)24-7-9-4-11(15(22)23)14(26-9)16(18,19)20/h1-4,10,21H,5-7H2,(H,22,23).
What are the key properties of 5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid?
5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid has a molecular weight of 391.73 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(azetidin-3-yloxy)-4-chlorophenoxy]methyl]-2-(trifluoromethyl)furan-3-carboxylic acid is sourced from PubChem (CID 46214331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).