(3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one

C16H13ClFNO — CID 154718553

IUPAC(3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO/c1-10-15(11-2-6-13(18)7-3-11)19(16(10)20)14-8-4-12(17)5-9-14/h2-10,15H,1H3/t10-,15-/m0/s1
InChIKeyBLPAKSRELUIGFD-BONVTDFDSA-N
MW289.74 g/mol
LogP4.20
Rot. Bonds2

About (3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one

(3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one (PubChem CID 154718553) has the molecular formula C16H13ClFNO and a molecular weight of 289.74 g/mol. Its IUPAC name is (3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one
PubChem CID154718553
Molecular FormulaC16H13ClFNO
Molecular Weight289.74 g/mol
Exact Mass289.07
IUPAC Name(3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one
SMILESC[C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO/c1-10-15(11-2-6-13(18)7-3-11)19(16(10)20)14-8-4-12(17)5-9-14/h2-10,15H,1H3/t10-,15-/m0/s1
InChIKeyBLPAKSRELUIGFD-BONVTDFDSA-N
XLogP4.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one?
The IUPAC name of (3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one (CID 154718553) is (3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one.
What is the SMILES notation for (3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one?
The canonical SMILES for (3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one is C[C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one?
The InChIKey is BLPAKSRELUIGFD-BONVTDFDSA-N. The full InChI is InChI=1S/C16H13ClFNO/c1-10-15(11-2-6-13(18)7-3-11)19(16(10)20)14-8-4-12(17)5-9-14/h2-10,15H,1H3/t10-,15-/m0/s1.
What are the key properties of (3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one?
(3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one has a molecular weight of 289.74 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-chlorophenyl)-4-(4-fluorophenyl)-3-methylazetidin-2-one is sourced from PubChem (CID 154718553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).