N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine

C13H20FNS — CID 60690353

IUPACN-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCCSc1ccccc1F
InChIInChI=1S/C13H20FNS/c1-10(2)11(3)15-8-9-16-13-7-5-4-6-12(13)14/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyKDUFHYKQLPNNIY-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.55
Rot. Bonds6

About N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine

N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine (PubChem CID 60690353) has the molecular formula C13H20FNS and a molecular weight of 241.37 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine
PubChem CID60690353
Molecular FormulaC13H20FNS
Molecular Weight241.37 g/mol
Exact Mass241.13
IUPAC NameN-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCCSc1ccccc1F
InChIInChI=1S/C13H20FNS/c1-10(2)11(3)15-8-9-16-13-7-5-4-6-12(13)14/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyKDUFHYKQLPNNIY-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine 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 N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine?
The IUPAC name of N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine (CID 60690353) is N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine is CC(C)C(C)NCCSc1ccccc1F.
What is the InChIKey of N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine?
The InChIKey is KDUFHYKQLPNNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-10(2)11(3)15-8-9-16-13-7-5-4-6-12(13)14/h4-7,10-11,15H,8-9H2,1-3H3.
What are the key properties of N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine?
N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine has a molecular weight of 241.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)sulfanylethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 60690353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).