N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine

C13H20FNS — CID 60687608

IUPACN-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine
SMILESCCC(CC)NCCSc1ccc(F)cc1
InChIInChI=1S/C13H20FNS/c1-3-12(4-2)15-9-10-16-13-7-5-11(14)6-8-13/h5-8,12,15H,3-4,9-10H2,1-2H3
InChIKeyKDMQTJOTUYUHEL-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.70
Rot. Bonds7

About N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine

N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine (PubChem CID 60687608) has the molecular formula C13H20FNS and a molecular weight of 241.38 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine
PubChem CID60687608
Molecular FormulaC13H20FNS
Molecular Weight241.38 g/mol
Exact Mass241.13
IUPAC NameN-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine
SMILESCCC(CC)NCCSc1ccc(F)cc1
InChIInChI=1S/C13H20FNS/c1-3-12(4-2)15-9-10-16-13-7-5-11(14)6-8-13/h5-8,12,15H,3-4,9-10H2,1-2H3
InChIKeyKDMQTJOTUYUHEL-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.70
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-[2-(3-methylphenyl)sulfanylethyl]pentan-3-amine
CID 62580669
4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile
CID 63055475
4-fluoro-N-[2-(4-fluorophenyl)sulfanylethyl]aniline
CID 55024188
3-(4-fluorophenyl)sulfanyl-N-[(2R)-1-hydroxybutan-2-yl]propanamide
CID 103920317
5-(4-fluorophenyl)sulfanyl-N-propylpentan-2-amine
CID 64619560
1-(4-fluorophenyl)sulfanyl-N-propylheptan-2-amine
CID 66066503
1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine
CID 66064735
1-(4-fluorophenyl)sulfanyl-3-methyl-N-propylpentan-2-amine
CID 79446165
N-[2-(4-chlorophenyl)sulfanylethyl]butan-2-amine
CID 60684285
N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine
CID 62582624
N-[2-(2-methylfuran-3-yl)sulfanylethyl]pentan-3-amine
CID 107782619
N-[2-(4-fluorophenyl)sulfanylethyl]-2-methylaniline
CID 55024156

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine?
The IUPAC name of N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine (CID 60687608) is N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine is CCC(CC)NCCSc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine?
The InChIKey is KDMQTJOTUYUHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-3-12(4-2)15-9-10-16-13-7-5-11(14)6-8-13/h5-8,12,15H,3-4,9-10H2,1-2H3.
What are the key properties of N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine?
N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine has a molecular weight of 241.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)sulfanylethyl]pentan-3-amine is sourced from PubChem (CID 60687608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).