N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine

C22H25F2N — CID 110168460

IUPACN-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine
SMILESFc1ccc(C(=CCCNC2CCCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H25F2N/c23-19-12-8-17(9-13-19)22(18-10-14-20(24)15-11-18)7-4-16-25-21-5-2-1-3-6-21/h7-15,21,25H,1-6,16H2
InChIKeyLPVQGQGIXLQRIC-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.71
Rot. Bonds6

About N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine

N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine (PubChem CID 110168460) has the molecular formula C22H25F2N and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine.

Molecular Properties

Compound NameN-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine
PubChem CID110168460
Molecular FormulaC22H25F2N
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC NameN-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine
SMILESFc1ccc(C(=CCCNC2CCCCC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H25F2N/c23-19-12-8-17(9-13-19)22(18-10-14-20(24)15-11-18)7-4-16-25-21-5-2-1-3-6-21/h7-15,21,25H,1-6,16H2
InChIKeyLPVQGQGIXLQRIC-UHFFFAOYSA-N
XLogP5.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.71
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 N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine?
The IUPAC name of N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine (CID 110168460) is N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine.
What is the SMILES notation for N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine?
The canonical SMILES for N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine is Fc1ccc(C(=CCCNC2CCCCC2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine?
The InChIKey is LPVQGQGIXLQRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N/c23-19-12-8-17(9-13-19)22(18-10-14-20(24)15-11-18)7-4-16-25-21-5-2-1-3-6-21/h7-15,21,25H,1-6,16H2.
What are the key properties of N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine?
N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine has a molecular weight of 341.45 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4-bis(4-fluorophenyl)but-3-enyl]cyclohexanamine is sourced from PubChem (CID 110168460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).