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

C15H17FN2S — CID 10265481

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline
SMILESCN(C)Cc1ccccc1Sc1ccc(F)cc1N
InChIInChI=1S/C15H17FN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
InChIKeyODXYYPIOITXURW-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.62
Rot. Bonds4

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

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline (PubChem CID 10265481) has the molecular formula C15H17FN2S and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline
PubChem CID10265481
Molecular FormulaC15H17FN2S
Molecular Weight276.38 g/mol
Exact Mass276.11
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline
SMILESCN(C)Cc1ccccc1Sc1ccc(F)cc1N
InChIInChI=1S/C15H17FN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
InChIKeyODXYYPIOITXURW-UHFFFAOYSA-N
XLogP3.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]phenyl]sulfanyl-5-fluoroaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline (CID 10265481) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline is CN(C)Cc1ccccc1Sc1ccc(F)cc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline?
The InChIKey is ODXYYPIOITXURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline has a molecular weight of 276.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-fluoroaniline is sourced from PubChem (CID 10265481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).