4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine

C12H13ClF3NO3S — CID 42929068

IUPAC4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CCO1
InChIInChI=1S/C12H13ClF3NO3S/c1-8-7-17(4-5-20-8)21(18,19)11-3-2-9(13)6-10(11)12(14,15)16/h2-3,6,8H,4-5,7H2,1H3
InChIKeyMAYHJYKDHDEKEB-UHFFFAOYSA-N
MW343.75 g/mol
LogP2.77
Rot. Bonds2

About 4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine

4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine (PubChem CID 42929068) has the molecular formula C12H13ClF3NO3S and a molecular weight of 343.75 g/mol. Its IUPAC name is 4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine.

Molecular Properties

Compound Name4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine
PubChem CID42929068
Molecular FormulaC12H13ClF3NO3S
Molecular Weight343.75 g/mol
Exact Mass343.03
IUPAC Name4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CCO1
InChIInChI=1S/C12H13ClF3NO3S/c1-8-7-17(4-5-20-8)21(18,19)11-3-2-9(13)6-10(11)12(14,15)16/h2-3,6,8H,4-5,7H2,1H3
InChIKeyMAYHJYKDHDEKEB-UHFFFAOYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine?
The IUPAC name of 4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine (CID 42929068) is 4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine.
What is the SMILES notation for 4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine?
The canonical SMILES for 4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine is CC1CN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CCO1.
What is the InChIKey of 4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine?
The InChIKey is MAYHJYKDHDEKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3S/c1-8-7-17(4-5-20-8)21(18,19)11-3-2-9(13)6-10(11)12(14,15)16/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine?
4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine has a molecular weight of 343.75 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(trifluoromethyl)phenyl]sulfonyl-2-methylmorpholine is sourced from PubChem (CID 42929068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).