4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine

C7H16FNS — CID 126980846

IUPAC4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine
SMILESCSCCNCCCCF
InChIInChI=1S/C7H16FNS/c1-10-7-6-9-5-3-2-4-8/h9H,2-7H2,1H3
InChIKeyPNHSYXSBEDSICJ-UHFFFAOYSA-N
MW165.28 g/mol
LogP1.69
Rot. Bonds7

About 4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine

4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine (PubChem CID 126980846) has the molecular formula C7H16FNS and a molecular weight of 165.28 g/mol. Its IUPAC name is 4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine.

Molecular Properties

Compound Name4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine
PubChem CID126980846
Molecular FormulaC7H16FNS
Molecular Weight165.28 g/mol
Exact Mass165.10
IUPAC Name4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine
SMILESCSCCNCCCCF
InChIInChI=1S/C7H16FNS/c1-10-7-6-9-5-3-2-4-8/h9H,2-7H2,1H3
InChIKeyPNHSYXSBEDSICJ-UHFFFAOYSA-N
XLogP1.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine 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

Methyl[2-(methylsulfanyl)propyl]amine
CID 62579559
1,5-Diaza-8-thia-nonane
CID 11252097
Di(butylaminoethyl)sulfide
CID 21150250
2-(fluoromethylsulfanyl)-N-methylethanamine
CID 122581353
2-fluoro-N-methyl-1-propan-2-ylsulfanylpropan-1-amine
CID 166655060
1-fluoro-2-methyl-N-(2-methylsulfanylethyl)propan-2-amine
CID 166663019
3-(fluoromethylsulfanyl)-N-methylpropan-1-amine
CID 166968766
3-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 28608729
3,3,3-trifluoro-N-(2-methylsulfanylethyl)propan-1-amine
CID 60695463
2-ethylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62577328
2-propan-2-ylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62579289
2-methylsulfanyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62579558

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine?
The IUPAC name of 4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine (CID 126980846) is 4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine.
What is the SMILES notation for 4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine?
The canonical SMILES for 4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine is CSCCNCCCCF.
What is the InChIKey of 4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine?
The InChIKey is PNHSYXSBEDSICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16FNS/c1-10-7-6-9-5-3-2-4-8/h9H,2-7H2,1H3.
What are the key properties of 4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine?
4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine has a molecular weight of 165.28 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-methylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 126980846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).