1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

C21H22ClF2NO3 — CID 91150205

IUPAC1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCC(F)(F)c1cccc(COc2ccc(CN3CC(C(=O)O)C3)c(Cl)c2)c1
InChIInChI=1S/C21H22ClF2NO3/c1-2-21(23,24)17-5-3-4-14(8-17)13-28-18-7-6-15(19(22)9-18)10-25-11-16(12-25)20(26)27/h3-9,16H,2,10-13H2,1H3,(H,26,27)
InChIKeyLEPAMQORDJITQA-UHFFFAOYSA-N
MW409.86 g/mol
LogP4.94
Rot. Bonds8

About 1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 91150205) has the molecular formula C21H22ClF2NO3 and a molecular weight of 409.86 g/mol. Its IUPAC name is 1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID91150205
Molecular FormulaC21H22ClF2NO3
Molecular Weight409.86 g/mol
Exact Mass409.13
IUPAC Name1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCC(F)(F)c1cccc(COc2ccc(CN3CC(C(=O)O)C3)c(Cl)c2)c1
InChIInChI=1S/C21H22ClF2NO3/c1-2-21(23,24)17-5-3-4-14(8-17)13-28-18-7-6-15(19(22)9-18)10-25-11-16(12-25)20(26)27/h3-9,16H,2,10-13H2,1H3,(H,26,27)
InChIKeyLEPAMQORDJITQA-UHFFFAOYSA-N
XLogP4.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.86
LogP ≤ 54.94
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-[[4-[[3-(1,1-difluoropropyl)phenyl]methoxy]-2-methylcyclohexa-2,4-dien-1-yl]methyl]azetidine-3-carboxylic acid
CID 91573755
1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930198
N-[(2R)-butan-2-yl]-1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxamide
CID 176930799
1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930273
1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(2-hydroxyethyl)-N-methylazetidine-3-carboxamide
CID 176930532
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404
1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
CID 176930158
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976
1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 146669400
1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176929998
1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930536

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 91150205) is 1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is CCC(F)(F)c1cccc(COc2ccc(CN3CC(C(=O)O)C3)c(Cl)c2)c1.
What is the InChIKey of 1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is LEPAMQORDJITQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2NO3/c1-2-21(23,24)17-5-3-4-14(8-17)13-28-18-7-6-15(19(22)9-18)10-25-11-16(12-25)20(26)27/h3-9,16H,2,10-13H2,1H3,(H,26,27).
What are the key properties of 1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 409.86 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-[[3-(1,1-difluoropropyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 91150205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).