4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline

C13H17F3N2S — CID 81117545

IUPAC4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCC1CSCCN1Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H17F3N2S/c1-9-8-19-5-4-18(9)7-10-2-3-11(17)6-12(10)13(14,15)16/h2-3,6,9H,4-5,7-8,17H2,1H3
InChIKeyOIQKURCZXDCTFB-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.22
Rot. Bonds2

About 4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline

4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117545) has the molecular formula C13H17F3N2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID81117545
Molecular FormulaC13H17F3N2S
Molecular Weight290.35 g/mol
Exact Mass290.11
IUPAC Name4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCC1CSCCN1Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H17F3N2S/c1-9-8-19-5-4-18(9)7-10-2-3-11(17)6-12(10)13(14,15)16/h2-3,6,9H,4-5,7-8,17H2,1H3
InChIKeyOIQKURCZXDCTFB-UHFFFAOYSA-N
XLogP3.22
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

AP-24592
CID 46838908
4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)aniline
CID 59134564
3-(Thiomorpholin-4-ylmethyl)aniline
CID 28786626
4-(2-(Thiomorpholin-4-yl)ethyl)aniline
CID 28787588
4-((Dimethylamino)methyl)-3-(trifluoromethyl)aniline
CID 57431457
3-Fluoro-2-(2,2,2-trifluoro-1-thiomorpholin-4-ylethyl)aniline
CID 168299255
2-Methyl-4-(thiomorpholin-4-ylmethyl)aniline
CID 28787590
2-Methyl-3-(thiomorpholin-4-ylmethyl)aniline
CID 43509156
N-[2-Methyl-3-(thiomorpholin-4-ylmethyl)phenyl]methanesulfonamide
CID 86803116
N-(3-ethylsulfanylpropyl)-4-(trifluoromethyl)aniline
CID 12850653
3-(4-Methyl-piperazin-1-ylmethyl)-4-pentafluoroethyl-phenylamine
CID 21959484
4-(3-Dimethylamino-propyl)-3-(trifluoromethyl)aniline
CID 23155257

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline (CID 81117545) is 4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline is CC1CSCCN1Cc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is OIQKURCZXDCTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2S/c1-9-8-19-5-4-18(9)7-10-2-3-11(17)6-12(10)13(14,15)16/h2-3,6,9H,4-5,7-8,17H2,1H3.
What are the key properties of 4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline?
4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 290.35 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylthiomorpholin-4-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).