4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine

C25H27F2N — CID 73053874

IUPAC4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine
SMILESFc1ccc(C(CCCNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H27F2N/c26-23-14-10-21(11-15-23)25(22-12-16-24(27)17-13-22)9-5-19-28-18-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-17,25,28H,4-5,8-9,18-19H2
InChIKeySCECRBMEJZCHLC-UHFFFAOYSA-N
MW379.49 g/mol
LogP6.10
Rot. Bonds10

About 4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine

4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine (PubChem CID 73053874) has the molecular formula C25H27F2N and a molecular weight of 379.49 g/mol. Its IUPAC name is 4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine.

Molecular Properties

Compound Name4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine
PubChem CID73053874
Molecular FormulaC25H27F2N
Molecular Weight379.49 g/mol
Exact Mass379.21
IUPAC Name4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine
SMILESFc1ccc(C(CCCNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H27F2N/c26-23-14-10-21(11-15-23)25(22-12-16-24(27)17-13-22)9-5-19-28-18-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-17,25,28H,4-5,8-9,18-19H2
InChIKeySCECRBMEJZCHLC-UHFFFAOYSA-N
XLogP6.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine?
The IUPAC name of 4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine (CID 73053874) is 4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine.
What is the SMILES notation for 4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine?
The canonical SMILES for 4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine is Fc1ccc(C(CCCNCCCc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine?
The InChIKey is SCECRBMEJZCHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N/c26-23-14-10-21(11-15-23)25(22-12-16-24(27)17-13-22)9-5-19-28-18-4-8-20-6-2-1-3-7-20/h1-3,6-7,10-17,25,28H,4-5,8-9,18-19H2.
What are the key properties of 4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine?
4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine has a molecular weight of 379.49 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(4-fluorophenyl)-N-(3-phenylpropyl)butan-1-amine is sourced from PubChem (CID 73053874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).