1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine

C17H28FNS — CID 66070622

IUPAC1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine
SMILESCCCCCCC(CSc1cccc(F)c1)NCCC
InChIInChI=1S/C17H28FNS/c1-3-5-6-7-10-16(19-12-4-2)14-20-17-11-8-9-15(18)13-17/h8-9,11,13,16,19H,3-7,10,12,14H2,1-2H3
InChIKeyOCHNKMOELIGKNH-UHFFFAOYSA-N
MW297.48 g/mol
LogP5.26
Rot. Bonds11

About 1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine

1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine (PubChem CID 66070622) has the molecular formula C17H28FNS and a molecular weight of 297.48 g/mol. Its IUPAC name is 1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine
PubChem CID66070622
Molecular FormulaC17H28FNS
Molecular Weight297.48 g/mol
Exact Mass297.19
IUPAC Name1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine
SMILESCCCCCCC(CSc1cccc(F)c1)NCCC
InChIInChI=1S/C17H28FNS/c1-3-5-6-7-10-16(19-12-4-2)14-20-17-11-8-9-15(18)13-17/h8-9,11,13,16,19H,3-7,10,12,14H2,1-2H3
InChIKeyOCHNKMOELIGKNH-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.48
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(3-fluorophenyl)sulfanylnonan-2-amine
CID 66071669
1-(3-fluorophenyl)sulfanyl-N-propylpentan-2-amine
CID 66071041
1-(3-fluorophenyl)sulfanylnonan-2-ylhydrazine
CID 105236394
1-(3-chlorophenyl)sulfanyl-N-propylnonan-2-amine
CID 66146019
1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine
CID 66064735
1-(4-fluorophenyl)sulfanyl-N-propylheptan-2-amine
CID 66066503
1-(3-fluorophenyl)sulfanyl-N-methylhexan-2-amine
CID 66070424
1-(3-methylphenyl)sulfanyl-N-propylhexan-2-amine
CID 66086046
1-(3-fluorophenyl)sulfanyl-5-methoxy-5-methyl-N-propylhexan-2-amine
CID 103035763
1-cyclopentyl-3-(3-fluorophenyl)sulfanyl-N-propylpropan-2-amine
CID 66073314
1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine
CID 66158840
N-ethyl-1-(3-fluorophenyl)sulfanylhept-6-en-2-amine
CID 66070643

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine?
The IUPAC name of 1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine (CID 66070622) is 1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine.
What is the SMILES notation for 1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine?
The canonical SMILES for 1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine is CCCCCCC(CSc1cccc(F)c1)NCCC.
What is the InChIKey of 1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine?
The InChIKey is OCHNKMOELIGKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNS/c1-3-5-6-7-10-16(19-12-4-2)14-20-17-11-8-9-15(18)13-17/h8-9,11,13,16,19H,3-7,10,12,14H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine?
1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine has a molecular weight of 297.48 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine is sourced from PubChem (CID 66070622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).