3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile

C16H20ClFN4 — CID 141386391

IUPAC3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile
SMILESCN1CCC(N2CC(F)(c3cc(C#N)cc(N)c3Cl)C2)CC1
InChIInChI=1S/C16H20ClFN4/c1-21-4-2-12(3-5-21)22-9-16(18,10-22)13-6-11(8-19)7-14(20)15(13)17/h6-7,12H,2-5,9-10,20H2,1H3
InChIKeyVJNNDCVWIRADDD-UHFFFAOYSA-N
MW322.82 g/mol
LogP2.37
Rot. Bonds2

About 3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile

3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile (PubChem CID 141386391) has the molecular formula C16H20ClFN4 and a molecular weight of 322.82 g/mol. Its IUPAC name is 3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile
PubChem CID141386391
Molecular FormulaC16H20ClFN4
Molecular Weight322.82 g/mol
Exact Mass322.14
IUPAC Name3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile
SMILESCN1CCC(N2CC(F)(c3cc(C#N)cc(N)c3Cl)C2)CC1
InChIInChI=1S/C16H20ClFN4/c1-21-4-2-12(3-5-21)22-9-16(18,10-22)13-6-11(8-19)7-14(20)15(13)17/h6-7,12H,2-5,9-10,20H2,1H3
InChIKeyVJNNDCVWIRADDD-UHFFFAOYSA-N
XLogP2.37
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile?
The IUPAC name of 3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile (CID 141386391) is 3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile.
What is the SMILES notation for 3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile?
The canonical SMILES for 3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile is CN1CCC(N2CC(F)(c3cc(C#N)cc(N)c3Cl)C2)CC1.
What is the InChIKey of 3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile?
The InChIKey is VJNNDCVWIRADDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN4/c1-21-4-2-12(3-5-21)22-9-16(18,10-22)13-6-11(8-19)7-14(20)15(13)17/h6-7,12H,2-5,9-10,20H2,1H3.
What are the key properties of 3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile?
3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile has a molecular weight of 322.82 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-5-[3-fluoro-1-(1-methylpiperidin-4-yl)azetidin-3-yl]benzonitrile is sourced from PubChem (CID 141386391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).