2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine

C18H28FN3S — CID 11772081

IUPAC2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine
SMILESCNCC(CCN1CCC1N1CCSCC1)c1ccc(F)cc1
InChIInChI=1S/C18H28FN3S/c1-20-14-16(15-2-4-17(19)5-3-15)6-8-21-9-7-18(21)22-10-12-23-13-11-22/h2-5,16,18,20H,6-14H2,1H3
InChIKeyFYVWIOGHJVSIFS-UHFFFAOYSA-N
MW337.51 g/mol
LogP2.60
Rot. Bonds7

About 2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine

2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine (PubChem CID 11772081) has the molecular formula C18H28FN3S and a molecular weight of 337.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine
PubChem CID11772081
Molecular FormulaC18H28FN3S
Molecular Weight337.51 g/mol
Exact Mass337.20
IUPAC Name2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine
SMILESCNCC(CCN1CCC1N1CCSCC1)c1ccc(F)cc1
InChIInChI=1S/C18H28FN3S/c1-20-14-16(15-2-4-17(19)5-3-15)6-8-21-9-7-18(21)22-10-12-23-13-11-22/h2-5,16,18,20H,6-14H2,1H3
InChIKeyFYVWIOGHJVSIFS-UHFFFAOYSA-N
XLogP2.60
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine (CID 11772081) is 2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine is CNCC(CCN1CCC1N1CCSCC1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine?
The InChIKey is FYVWIOGHJVSIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3S/c1-20-14-16(15-2-4-17(19)5-3-15)6-8-21-9-7-18(21)22-10-12-23-13-11-22/h2-5,16,18,20H,6-14H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine?
2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine has a molecular weight of 337.51 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-4-(2-thiomorpholin-4-ylazetidin-1-yl)butan-1-amine is sourced from PubChem (CID 11772081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).