1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid

C21H23Cl2FN2O3 — CID 175982107

IUPAC1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid
SMILESCC1(O)CN(Cc2ccc(N3CC(c4c(Cl)cccc4Cl)C3)c(F)c2)C1.O=CO
InChIInChI=1S/C20H21Cl2FN2O.CH2O2/c1-20(26)11-24(12-20)8-13-5-6-18(17(23)7-13)25-9-14(10-25)19-15(21)3-2-4-16(19)22;2-1-3/h2-7,14,26H,8-12H2,1H3;1H,(H,2,3)
InChIKeyAFQIXIZDPVLORB-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.00
Rot. Bonds4

About 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid

1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid (PubChem CID 175982107) has the molecular formula C21H23Cl2FN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid.

Molecular Properties

Compound Name1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid
PubChem CID175982107
Molecular FormulaC21H23Cl2FN2O3
Molecular Weight441.33 g/mol
Exact Mass440.11
IUPAC Name1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid
SMILESCC1(O)CN(Cc2ccc(N3CC(c4c(Cl)cccc4Cl)C3)c(F)c2)C1.O=CO
InChIInChI=1S/C20H21Cl2FN2O.CH2O2/c1-20(26)11-24(12-20)8-13-5-6-18(17(23)7-13)25-9-14(10-25)19-15(21)3-2-4-16(19)22;2-1-3/h2-7,14,26H,8-12H2,1H3;1H,(H,2,3)
InChIKeyAFQIXIZDPVLORB-UHFFFAOYSA-N
XLogP4.00
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate
CID 166534584
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylazetidin-3-ol
CID 107886027
1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]-3-methylazetidin-3-ol
CID 170736534
1-[[2-chloro-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-6-methylphenyl]methyl]-3-methylazetidin-3-ol;formic acid
CID 175982105
1-[[4-[1-(2-fluorophenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]-3-methylazetidin-3-ol
CID 170736586
1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 166534851
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 103887242
1-[[4-[2-(2,6-difluorophenyl)ethynyl]phenyl]methyl]-3-methylazetidin-3-ol
CID 170736513
1-benzyl-3-methylazetidin-3-ol;hydrochloride
CID 155289836
(2R)-4-[(4-fluorophenyl)methyl]-1-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]-2-methylpiperazine
CID 46950614
1-[(3,4-difluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873594
2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 106699430

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid?
The IUPAC name of 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid (CID 175982107) is 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid.
What is the SMILES notation for 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid?
The canonical SMILES for 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid is CC1(O)CN(Cc2ccc(N3CC(c4c(Cl)cccc4Cl)C3)c(F)c2)C1.O=CO.
What is the InChIKey of 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid?
The InChIKey is AFQIXIZDPVLORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2FN2O.CH2O2/c1-20(26)11-24(12-20)8-13-5-6-18(17(23)7-13)25-9-14(10-25)19-15(21)3-2-4-16(19)22;2-1-3/h2-7,14,26H,8-12H2,1H3;1H,(H,2,3).
What are the key properties of 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid?
1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid has a molecular weight of 441.33 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]-3-methylazetidin-3-ol;formic acid is sourced from PubChem (CID 175982107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).