2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline

C18H22F2N2OS — CID 24749952

IUPAC2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline
SMILESCN(C)Cc1cc(OCCCF)ccc1Sc1ccc(F)cc1N
InChIInChI=1S/C18H22F2N2OS/c1-22(2)12-13-10-15(23-9-3-8-19)5-7-17(13)24-18-6-4-14(20)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3
InChIKeyHFHWEFNEZUUCLY-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.36
Rot. Bonds8

About 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline

2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline (PubChem CID 24749952) has the molecular formula C18H22F2N2OS and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline
PubChem CID24749952
Molecular FormulaC18H22F2N2OS
Molecular Weight352.45 g/mol
Exact Mass352.14
IUPAC Name2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline
SMILESCN(C)Cc1cc(OCCCF)ccc1Sc1ccc(F)cc1N
InChIInChI=1S/C18H22F2N2OS/c1-22(2)12-13-10-15(23-9-3-8-19)5-7-17(13)24-18-6-4-14(20)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3
InChIKeyHFHWEFNEZUUCLY-UHFFFAOYSA-N
XLogP4.36
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline 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 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline (CID 24749952) is 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline is CN(C)Cc1cc(OCCCF)ccc1Sc1ccc(F)cc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline?
The InChIKey is HFHWEFNEZUUCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2OS/c1-22(2)12-13-10-15(23-9-3-8-19)5-7-17(13)24-18-6-4-14(20)11-16(18)21/h4-7,10-11H,3,8-9,12,21H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline?
2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline has a molecular weight of 352.45 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-4-(3-fluoropropoxy)phenyl]sulfanyl-5-fluoroaniline is sourced from PubChem (CID 24749952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).