ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine

C26H33FN2 — CID 143489413

IUPACethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine
SMILESCC.FCc1ccccc1C1C=CC(CN2CCNC(c3ccccc3)C2)=CC1
InChIInChI=1S/C24H27FN2.C2H6/c25-16-22-8-4-5-9-23(22)20-12-10-19(11-13-20)17-27-15-14-26-24(18-27)21-6-2-1-3-7-21;1-2/h1-12,20,24,26H,13-18H2;1-2H3
InChIKeyFPURNCFKVYQRPO-UHFFFAOYSA-N
MW392.56 g/mol
LogP5.80
Rot. Bonds5

About ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine

ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine (PubChem CID 143489413) has the molecular formula C26H33FN2 and a molecular weight of 392.56 g/mol. Its IUPAC name is ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine.

Molecular Properties

Compound Nameethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine
PubChem CID143489413
Molecular FormulaC26H33FN2
Molecular Weight392.56 g/mol
Exact Mass392.26
IUPAC Nameethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine
SMILESCC.FCc1ccccc1C1C=CC(CN2CCNC(c3ccccc3)C2)=CC1
InChIInChI=1S/C24H27FN2.C2H6/c25-16-22-8-4-5-9-23(22)20-12-10-19(11-13-20)17-27-15-14-26-24(18-27)21-6-2-1-3-7-21;1-2/h1-12,20,24,26H,13-18H2;1-2H3
InChIKeyFPURNCFKVYQRPO-UHFFFAOYSA-N
XLogP5.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine?
The IUPAC name of ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine (CID 143489413) is ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine.
What is the SMILES notation for ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine?
The canonical SMILES for ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine is CC.FCc1ccccc1C1C=CC(CN2CCNC(c3ccccc3)C2)=CC1.
What is the InChIKey of ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine?
The InChIKey is FPURNCFKVYQRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2.C2H6/c25-16-22-8-4-5-9-23(22)20-12-10-19(11-13-20)17-27-15-14-26-24(18-27)21-6-2-1-3-7-21;1-2/h1-12,20,24,26H,13-18H2;1-2H3.
What are the key properties of ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine?
ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine has a molecular weight of 392.56 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[[4-[2-(fluoromethyl)phenyl]cyclohexa-1,5-dien-1-yl]methyl]-3-phenylpiperazine is sourced from PubChem (CID 143489413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).