3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine

C14H22FNS — CID 134316572

IUPAC3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine
SMILESCCCCSc1ccc(C(C)C(N)CF)cc1
InChIInChI=1S/C14H22FNS/c1-3-4-9-17-13-7-5-12(6-8-13)11(2)14(16)10-15/h5-8,11,14H,3-4,9-10,16H2,1-2H3
InChIKeyYNCKFQLMNWSWBO-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.98
Rot. Bonds7

About 3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine

3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine (PubChem CID 134316572) has the molecular formula C14H22FNS and a molecular weight of 255.40 g/mol. Its IUPAC name is 3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine.

Molecular Properties

Compound Name3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine
PubChem CID134316572
Molecular FormulaC14H22FNS
Molecular Weight255.40 g/mol
Exact Mass255.15
IUPAC Name3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine
SMILESCCCCSc1ccc(C(C)C(N)CF)cc1
InChIInChI=1S/C14H22FNS/c1-3-4-9-17-13-7-5-12(6-8-13)11(2)14(16)10-15/h5-8,11,14H,3-4,9-10,16H2,1-2H3
InChIKeyYNCKFQLMNWSWBO-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.98
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 3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine?
The IUPAC name of 3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine (CID 134316572) is 3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine.
What is the SMILES notation for 3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine?
The canonical SMILES for 3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine is CCCCSc1ccc(C(C)C(N)CF)cc1.
What is the InChIKey of 3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine?
The InChIKey is YNCKFQLMNWSWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNS/c1-3-4-9-17-13-7-5-12(6-8-13)11(2)14(16)10-15/h5-8,11,14H,3-4,9-10,16H2,1-2H3.
What are the key properties of 3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine?
3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine has a molecular weight of 255.40 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylsulfanylphenyl)-1-fluorobutan-2-amine is sourced from PubChem (CID 134316572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).