3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile

C21H21ClF2N2 — CID 143478242

IUPAC3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
SMILESCC(C)(F)C(c1cc(F)cc(C#N)c1)C1CN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H21ClF2N2/c1-21(2,24)20(16-7-15(10-25)8-19(23)9-16)17-12-26(13-17)11-14-3-5-18(22)6-4-14/h3-9,17,20H,11-13H2,1-2H3
InChIKeyBZUQQXXHEAOOLM-UHFFFAOYSA-N
MW374.86 g/mol
LogP5.31
Rot. Bonds5

About 3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile

3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile (PubChem CID 143478242) has the molecular formula C21H21ClF2N2 and a molecular weight of 374.86 g/mol. Its IUPAC name is 3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
PubChem CID143478242
Molecular FormulaC21H21ClF2N2
Molecular Weight374.86 g/mol
Exact Mass374.14
IUPAC Name3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
SMILESCC(C)(F)C(c1cc(F)cc(C#N)c1)C1CN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C21H21ClF2N2/c1-21(2,24)20(16-7-15(10-25)8-19(23)9-16)17-12-26(13-17)11-14-3-5-18(22)6-4-14/h3-9,17,20H,11-13H2,1-2H3
InChIKeyBZUQQXXHEAOOLM-UHFFFAOYSA-N
XLogP5.31
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.86
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

carbamoyl 1,3-thiazole-4-carboximidate;3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
CID 143478241
3-[(R)-(4-chloro-3-iodophenyl)-[3-[(1S)-1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
CID 67065943
3-[(6-chloro-3-pyridinyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
CID 11363388
2-[(4-chlorophenyl)-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]-1,3-thiazole-4-carbonitrile
CID 69171089
3-[[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-methylphenyl)methyl]benzonitrile
CID 11293814
3-[[3-[1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-cyanophenyl)methyl]benzonitrile
CID 67055365
3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
CID 24873234
4-[3-[1-(3,5-difluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-2-methylthiophene-3-carbonitrile
CID 69093894
3-[[3-[(1S)-1-[2-(4-cyanophenyl)-5-fluoro-3-(1,3,4-oxadiazol-2-yl)phenyl]-2-fluoro-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
CID 68849839
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
3-[[3-[(1S)-1-(3-bromo-5-fluorophenyl)-2-fluoro-2-methylpropyl]azetidin-1-yl]-(4-chlorophenyl)methyl]-N'-hydroxybenzenecarboximidamide
CID 91611851

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile (CID 143478242) is 3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile is CC(C)(F)C(c1cc(F)cc(C#N)c1)C1CN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?
The InChIKey is BZUQQXXHEAOOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2/c1-21(2,24)20(16-7-15(10-25)8-19(23)9-16)17-12-26(13-17)11-14-3-5-18(22)6-4-14/h3-9,17,20H,11-13H2,1-2H3.
What are the key properties of 3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?
3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile has a molecular weight of 374.86 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile is sourced from PubChem (CID 143478242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).