(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine

C14H18ClF3N2OS — CID 172615038

IUPAC(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine
SMILESC[C@H]1COCCN1SN(C)[C@H](c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C14H18ClF3N2OS/c1-10-9-21-8-7-20(10)22-19(2)13(14(16,17)18)11-3-5-12(15)6-4-11/h3-6,10,13H,7-9H2,1-2H3/t10-,13+/m0/s1
InChIKeyPWJKRDYGRAZVRQ-GXFFZTMASA-N
MW354.83 g/mol
LogP4.16
Rot. Bonds4

About (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine

(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine (PubChem CID 172615038) has the molecular formula C14H18ClF3N2OS and a molecular weight of 354.83 g/mol. Its IUPAC name is (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine.

Molecular Properties

Compound Name(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine
PubChem CID172615038
Molecular FormulaC14H18ClF3N2OS
Molecular Weight354.83 g/mol
Exact Mass354.08
IUPAC Name(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine
SMILESC[C@H]1COCCN1SN(C)[C@H](c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C14H18ClF3N2OS/c1-10-9-21-8-7-20(10)22-19(2)13(14(16,17)18)11-3-5-12(15)6-4-11/h3-6,10,13H,7-9H2,1-2H3/t10-,13+/m0/s1
InChIKeyPWJKRDYGRAZVRQ-GXFFZTMASA-N
XLogP4.16
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine 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 (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine?
The IUPAC name of (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine (CID 172615038) is (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine.
What is the SMILES notation for (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine?
The canonical SMILES for (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine is C[C@H]1COCCN1SN(C)[C@H](c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine?
The InChIKey is PWJKRDYGRAZVRQ-GXFFZTMASA-N. The full InChI is InChI=1S/C14H18ClF3N2OS/c1-10-9-21-8-7-20(10)22-19(2)13(14(16,17)18)11-3-5-12(15)6-4-11/h3-6,10,13H,7-9H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine?
(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine has a molecular weight of 354.83 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-N-methyl-N-[(3S)-3-methylmorpholin-4-yl]sulfanylethanamine is sourced from PubChem (CID 172615038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).