N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine

C24H25F2NS — CID 10430935

IUPACN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine
SMILESFc1ccc(C(SCCNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H25F2NS/c25-22-12-8-20(9-13-22)24(21-10-14-23(26)15-11-21)28-18-17-27-16-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-15,24,27H,4,7,16-18H2
InChIKeyIWZNOFWARONDLD-UHFFFAOYSA-N
MW397.53 g/mol
LogP6.01
Rot. Bonds10

About N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine

N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine (PubChem CID 10430935) has the molecular formula C24H25F2NS and a molecular weight of 397.53 g/mol. Its IUPAC name is N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine
PubChem CID10430935
Molecular FormulaC24H25F2NS
Molecular Weight397.53 g/mol
Exact Mass397.17
IUPAC NameN-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine
SMILESFc1ccc(C(SCCNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H25F2NS/c25-22-12-8-20(9-13-22)24(21-10-14-23(26)15-11-21)28-18-17-27-16-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-15,24,27H,4,7,16-18H2
InChIKeyIWZNOFWARONDLD-UHFFFAOYSA-N
XLogP6.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 56.01
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 N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine?
The IUPAC name of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine (CID 10430935) is N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine.
What is the SMILES notation for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine?
The canonical SMILES for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine is Fc1ccc(C(SCCNCCCc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine?
The InChIKey is IWZNOFWARONDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2NS/c25-22-12-8-20(9-13-22)24(21-10-14-23(26)15-11-21)28-18-17-27-16-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-15,24,27H,4,7,16-18H2.
What are the key properties of N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine?
N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine has a molecular weight of 397.53 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 10430935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).