3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline

C12H13BrF3NOS — CID 107336077

IUPAC3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCC2CCSC2)cc1Br
InChIInChI=1S/C12H13BrF3NOS/c13-10-5-9(17-6-8-3-4-19-7-8)1-2-11(10)18-12(14,15)16/h1-2,5,8,17H,3-4,6-7H2
InChIKeyWQLIQOCKBKCGDG-UHFFFAOYSA-N
MW356.21 g/mol
LogP4.51
Rot. Bonds4

About 3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline

3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline (PubChem CID 107336077) has the molecular formula C12H13BrF3NOS and a molecular weight of 356.21 g/mol. Its IUPAC name is 3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
PubChem CID107336077
Molecular FormulaC12H13BrF3NOS
Molecular Weight356.21 g/mol
Exact Mass354.99
IUPAC Name3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCC2CCSC2)cc1Br
InChIInChI=1S/C12H13BrF3NOS/c13-10-5-9(17-6-8-3-4-19-7-8)1-2-11(10)18-12(14,15)16/h1-2,5,8,17H,3-4,6-7H2
InChIKeyWQLIQOCKBKCGDG-UHFFFAOYSA-N
XLogP4.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107132181
3-bromo-N-(oxan-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335837
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine
CID 107342553
N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107131177
3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335909
3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335835
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107294910
4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 107298324
4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107268141
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline (CID 107336077) is 3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCC2CCSC2)cc1Br.
What is the InChIKey of 3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline?
The InChIKey is WQLIQOCKBKCGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NOS/c13-10-5-9(17-6-8-3-4-19-7-8)1-2-11(10)18-12(14,15)16/h1-2,5,8,17H,3-4,6-7H2.
What are the key properties of 3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline?
3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline has a molecular weight of 356.21 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107336077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).