4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine

C16H17ClFNS — CID 15181356

IUPAC4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine
SMILESNC(CCCSc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H17ClFNS/c17-13-5-9-15(10-6-13)20-11-1-2-16(19)12-3-7-14(18)8-4-12/h3-10,16H,1-2,11,19H2
InChIKeyDXODTOFUGDMCDH-UHFFFAOYSA-N
MW309.84 g/mol
LogP5.05
Rot. Bonds6

About 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine

4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine (PubChem CID 15181356) has the molecular formula C16H17ClFNS and a molecular weight of 309.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine
PubChem CID15181356
Molecular FormulaC16H17ClFNS
Molecular Weight309.84 g/mol
Exact Mass309.08
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine
SMILESNC(CCCSc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H17ClFNS/c17-13-5-9-15(10-6-13)20-11-1-2-16(19)12-3-7-14(18)8-4-12/h3-10,16H,1-2,11,19H2
InChIKeyDXODTOFUGDMCDH-UHFFFAOYSA-N
XLogP5.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.84
LogP ≤ 55.05
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 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine (CID 15181356) is 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine is NC(CCCSc1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine?
The InChIKey is DXODTOFUGDMCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNS/c17-13-5-9-15(10-6-13)20-11-1-2-16(19)12-3-7-14(18)8-4-12/h3-10,16H,1-2,11,19H2.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine?
4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine has a molecular weight of 309.84 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine is sourced from PubChem (CID 15181356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).