N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline

C18H19F3N2O3S — CID 167955272

IUPACN-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCC1CN(c2ccc(Nc3ccccc3S(=O)(=O)C(F)(F)F)cc2)CCO1
InChIInChI=1S/C18H19F3N2O3S/c1-13-12-23(10-11-26-13)15-8-6-14(7-9-15)22-16-4-2-3-5-17(16)27(24,25)18(19,20)21/h2-9,13,22H,10-12H2,1H3
InChIKeyDBYMFJUASNDFTJ-UHFFFAOYSA-N
MW400.42 g/mol
LogP3.95
Rot. Bonds4

About N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline

N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline (PubChem CID 167955272) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline
PubChem CID167955272
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC NameN-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCC1CN(c2ccc(Nc3ccccc3S(=O)(=O)C(F)(F)F)cc2)CCO1
InChIInChI=1S/C18H19F3N2O3S/c1-13-12-23(10-11-26-13)15-8-6-14(7-9-15)22-16-4-2-3-5-17(16)27(24,25)18(19,20)21/h2-9,13,22H,10-12H2,1H3
InChIKeyDBYMFJUASNDFTJ-UHFFFAOYSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline (CID 167955272) is N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline is CC1CN(c2ccc(Nc3ccccc3S(=O)(=O)C(F)(F)F)cc2)CCO1.
What is the InChIKey of N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is DBYMFJUASNDFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-13-12-23(10-11-26-13)15-8-6-14(7-9-15)22-16-4-2-3-5-17(16)27(24,25)18(19,20)21/h2-9,13,22H,10-12H2,1H3.
What are the key properties of N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline?
N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 400.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylmorpholin-4-yl)phenyl]-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 167955272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).