3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane

C14H25FN2OS — CID 178034856

IUPAC3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane
SMILESCNc1ccc(C(C)N2CCOC(C)C2)c(F)c1.S.[H][H]
InChIInChI=1S/C14H21FN2O.H2S.H2/c1-10-9-17(6-7-18-10)11(2)13-5-4-12(16-3)8-14(13)15;;/h4-5,8,10-11,16H,6-7,9H2,1-3H3;1H2;1H
InChIKeyBTQBDKHURNSEJW-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.01
Rot. Bonds3

About 3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane

3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane (PubChem CID 178034856) has the molecular formula C14H25FN2OS and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane.

Molecular Properties

Compound Name3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane
PubChem CID178034856
Molecular FormulaC14H25FN2OS
Molecular Weight288.43 g/mol
Exact Mass288.17
IUPAC Name3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane
SMILESCNc1ccc(C(C)N2CCOC(C)C2)c(F)c1.S.[H][H]
InChIInChI=1S/C14H21FN2O.H2S.H2/c1-10-9-17(6-7-18-10)11(2)13-5-4-12(16-3)8-14(13)15;;/h4-5,8,10-11,16H,6-7,9H2,1-3H3;1H2;1H
InChIKeyBTQBDKHURNSEJW-UHFFFAOYSA-N
XLogP3.01
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane?
The IUPAC name of 3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane (CID 178034856) is 3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane.
What is the SMILES notation for 3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane?
The canonical SMILES for 3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane is CNc1ccc(C(C)N2CCOC(C)C2)c(F)c1.S.[H][H].
What is the InChIKey of 3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane?
The InChIKey is BTQBDKHURNSEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O.H2S.H2/c1-10-9-17(6-7-18-10)11(2)13-5-4-12(16-3)8-14(13)15;;/h4-5,8,10-11,16H,6-7,9H2,1-3H3;1H2;1H.
What are the key properties of 3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane?
3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane has a molecular weight of 288.43 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-4-[1-(2-methylmorpholin-4-yl)ethyl]aniline;molecular hydrogen;sulfane is sourced from PubChem (CID 178034856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).