1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine

C16H26FNS — CID 134316568

IUPAC1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine
SMILESCC(C)CCCSc1ccc(C(C)C(N)CF)cc1
InChIInChI=1S/C16H26FNS/c1-12(2)5-4-10-19-15-8-6-14(7-9-15)13(3)16(18)11-17/h6-9,12-13,16H,4-5,10-11,18H2,1-3H3
InChIKeyOUMWRMAQPZYDRZ-UHFFFAOYSA-N
MW283.46 g/mol
LogP4.62
Rot. Bonds8

About 1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine

1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine (PubChem CID 134316568) has the molecular formula C16H26FNS and a molecular weight of 283.46 g/mol. Its IUPAC name is 1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine
PubChem CID134316568
Molecular FormulaC16H26FNS
Molecular Weight283.46 g/mol
Exact Mass283.18
IUPAC Name1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine
SMILESCC(C)CCCSc1ccc(C(C)C(N)CF)cc1
InChIInChI=1S/C16H26FNS/c1-12(2)5-4-10-19-15-8-6-14(7-9-15)13(3)16(18)11-17/h6-9,12-13,16H,4-5,10-11,18H2,1-3H3
InChIKeyOUMWRMAQPZYDRZ-UHFFFAOYSA-N
XLogP4.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 54.62
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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine?
The IUPAC name of 1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine (CID 134316568) is 1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine?
The canonical SMILES for 1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine is CC(C)CCCSc1ccc(C(C)C(N)CF)cc1.
What is the InChIKey of 1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine?
The InChIKey is OUMWRMAQPZYDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FNS/c1-12(2)5-4-10-19-15-8-6-14(7-9-15)13(3)16(18)11-17/h6-9,12-13,16H,4-5,10-11,18H2,1-3H3.
What are the key properties of 1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine?
1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine has a molecular weight of 283.46 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[4-(4-methylpentylsulfanyl)phenyl]butan-2-amine is sourced from PubChem (CID 134316568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).