4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide

C15H20ClFN2O2 — CID 67774502

IUPAC4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide
SMILESCCC(CN1CC(O)C1)N(C)C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H20ClFN2O2/c1-3-11(7-19-8-12(20)9-19)18(2)15(21)10-4-5-13(16)14(17)6-10/h4-6,11-12,20H,3,7-9H2,1-2H3
InChIKeyNIUHNDOXAVZSEP-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.01
Rot. Bonds5

About 4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide

4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide (PubChem CID 67774502) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide
PubChem CID67774502
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide
SMILESCCC(CN1CC(O)C1)N(C)C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C15H20ClFN2O2/c1-3-11(7-19-8-12(20)9-19)18(2)15(21)10-4-5-13(16)14(17)6-10/h4-6,11-12,20H,3,7-9H2,1-2H3
InChIKeyNIUHNDOXAVZSEP-UHFFFAOYSA-N
XLogP2.01
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide?
The IUPAC name of 4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide (CID 67774502) is 4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide is CCC(CN1CC(O)C1)N(C)C(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide?
The InChIKey is NIUHNDOXAVZSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-3-11(7-19-8-12(20)9-19)18(2)15(21)10-4-5-13(16)14(17)6-10/h4-6,11-12,20H,3,7-9H2,1-2H3.
What are the key properties of 4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide?
4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide has a molecular weight of 314.79 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-N-[1-(3-hydroxyazetidin-1-yl)butan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 67774502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).