1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine

C17H28FNS — CID 66064735

IUPAC1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine
SMILESCCCCCCC(CSc1ccc(F)cc1)NCCC
InChIInChI=1S/C17H28FNS/c1-3-5-6-7-8-16(19-13-4-2)14-20-17-11-9-15(18)10-12-17/h9-12,16,19H,3-8,13-14H2,1-2H3
InChIKeyQHMRVTYLZZOQIN-UHFFFAOYSA-N
MW297.48 g/mol
LogP5.26
Rot. Bonds11

About 1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine

1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine (PubChem CID 66064735) has the molecular formula C17H28FNS and a molecular weight of 297.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine
PubChem CID66064735
Molecular FormulaC17H28FNS
Molecular Weight297.48 g/mol
Exact Mass297.19
IUPAC Name1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine
SMILESCCCCCCC(CSc1ccc(F)cc1)NCCC
InChIInChI=1S/C17H28FNS/c1-3-5-6-7-8-16(19-13-4-2)14-20-17-11-9-15(18)10-12-17/h9-12,16,19H,3-8,13-14H2,1-2H3
InChIKeyQHMRVTYLZZOQIN-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

1-(4-fluorophenyl)sulfanyl-N-propylheptan-2-amine
CID 66066503
1-(4-fluorophenyl)sulfanyl-N-methylnonan-2-amine
CID 66071202
1-(3-fluorophenyl)sulfanyl-N-propyloctan-2-amine
CID 66070622
1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methyl-N-propylhexan-2-amine
CID 103035770
1-(4-fluorophenyl)-N-propylheptan-2-amine
CID 55187752
1-(3-chlorophenyl)sulfanyl-N-propylnonan-2-amine
CID 66146019
6-methyl-1-(4-methylphenyl)sulfanyl-N-propylheptan-2-amine
CID 83160735
1-(4-fluorophenyl)sulfanylheptan-2-ol
CID 66070965
N-ethyl-1-(3-fluorophenyl)sulfanylnonan-2-amine
CID 66071669
1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine
CID 66054321
1-(2-methylphenyl)sulfanyl-N-propylheptan-2-amine
CID 66098448
1-(4-fluorophenyl)sulfanyl-3-(furan-3-yl)-N-propylpropan-2-amine
CID 83176061

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine?
The IUPAC name of 1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine (CID 66064735) is 1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine?
The canonical SMILES for 1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine is CCCCCCC(CSc1ccc(F)cc1)NCCC.
What is the InChIKey of 1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine?
The InChIKey is QHMRVTYLZZOQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNS/c1-3-5-6-7-8-16(19-13-4-2)14-20-17-11-9-15(18)10-12-17/h9-12,16,19H,3-8,13-14H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine?
1-(4-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-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine is sourced from PubChem (CID 66064735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).