2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline

C17H21FN2OS — CID 24750311

IUPAC2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline
SMILESCN(C)Cc1cc(OCCF)ccc1Sc1ccccc1N
InChIInChI=1S/C17H21FN2OS/c1-20(2)12-13-11-14(21-10-9-18)7-8-16(13)22-17-6-4-3-5-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3
InChIKeyPWAQSKSFOYUNMV-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.83
Rot. Bonds7

About 2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline

2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline (PubChem CID 24750311) has the molecular formula C17H21FN2OS and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline
PubChem CID24750311
Molecular FormulaC17H21FN2OS
Molecular Weight320.43 g/mol
Exact Mass320.14
IUPAC Name2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline
SMILESCN(C)Cc1cc(OCCF)ccc1Sc1ccccc1N
InChIInChI=1S/C17H21FN2OS/c1-20(2)12-13-11-14(21-10-9-18)7-8-16(13)22-17-6-4-3-5-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3
InChIKeyPWAQSKSFOYUNMV-UHFFFAOYSA-N
XLogP3.83
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline (CID 24750311) is 2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline is CN(C)Cc1cc(OCCF)ccc1Sc1ccccc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline?
The InChIKey is PWAQSKSFOYUNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2OS/c1-20(2)12-13-11-14(21-10-9-18)7-8-16(13)22-17-6-4-3-5-15(17)19/h3-8,11H,9-10,12,19H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline?
2-[2-[(dimethylamino)methyl]-4-(2-fluoroethoxy)phenyl]sulfanylaniline has a molecular weight of 320.43 g/mol, XLogP of 3.83, 7 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-(2-fluoroethoxy)phenyl]sulfanylaniline is sourced from PubChem (CID 24750311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).