1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine

C27H30ClFN2O — CID 42869875

IUPAC1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine
SMILESCc1cc(OC(CCN2CCN(Cc3ccccc3)CC2)c2ccccc2Cl)ccc1F
InChIInChI=1S/C27H30ClFN2O/c1-21-19-23(11-12-26(21)29)32-27(24-9-5-6-10-25(24)28)13-14-30-15-17-31(18-16-30)20-22-7-3-2-4-8-22/h2-12,19,27H,13-18,20H2,1H3
InChIKeyULCVONMCPYEBQE-UHFFFAOYSA-N
MW453.00 g/mol
LogP6.12
Rot. Bonds8

About 1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine

1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine (PubChem CID 42869875) has the molecular formula C27H30ClFN2O and a molecular weight of 453.00 g/mol. Its IUPAC name is 1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine
PubChem CID42869875
Molecular FormulaC27H30ClFN2O
Molecular Weight453.00 g/mol
Exact Mass452.20
IUPAC Name1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine
SMILESCc1cc(OC(CCN2CCN(Cc3ccccc3)CC2)c2ccccc2Cl)ccc1F
InChIInChI=1S/C27H30ClFN2O/c1-21-19-23(11-12-26(21)29)32-27(24-9-5-6-10-25(24)28)13-14-30-15-17-31(18-16-30)20-22-7-3-2-4-8-22/h2-12,19,27H,13-18,20H2,1H3
InChIKeyULCVONMCPYEBQE-UHFFFAOYSA-N
XLogP6.12
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.00
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[3-(2-chlorophenyl)-3-(2,4-difluorophenoxy)propyl]piperazine
CID 42867725
1-benzyl-4-[3-(2-fluoro-5-methylphenoxy)-3-(2-methoxyphenyl)propyl]piperazine
CID 42867858
1-benzyl-4-[3-(2-chloro-4-fluorophenoxy)-3-(4-chlorophenyl)propyl]piperazine
CID 42867881
1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine
CID 92998656
1-benzyl-4-[3-(5-chlorothiophen-2-yl)-3-(2-fluoro-5-methylphenoxy)propyl]piperazine
CID 42867903
4-[3-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)propoxy]-3-methoxybenzonitrile
CID 42867890
(4-benzylpiperazin-1-yl)-[(3S,5R)-1-[(2-chlorophenyl)methyl]-5-(4-fluoro-3-methylphenyl)piperidin-3-yl]methanone
CID 92997394
1-[3-(3-chlorophenoxy)-3-phenylpropyl]piperidine
CID 71384087
1-(1,3-benzodioxol-5-ylmethyl)-4-[3-(2-fluorophenyl)-3-(3-propan-2-ylphenoxy)propyl]piperazine
CID 46068902
3-(4-benzylpiperazin-1-yl)-1-(4-chlorophenyl)propan-1-amine
CID 113229549
1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine
CID 46068930
(2S)-4-(4-benzylpiperazin-1-yl)butan-2-amine
CID 93338021

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine?
The IUPAC name of 1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine (CID 42869875) is 1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine?
The canonical SMILES for 1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine is Cc1cc(OC(CCN2CCN(Cc3ccccc3)CC2)c2ccccc2Cl)ccc1F.
What is the InChIKey of 1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine?
The InChIKey is ULCVONMCPYEBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O/c1-21-19-23(11-12-26(21)29)32-27(24-9-5-6-10-25(24)28)13-14-30-15-17-31(18-16-30)20-22-7-3-2-4-8-22/h2-12,19,27H,13-18,20H2,1H3.
What are the key properties of 1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine?
1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine has a molecular weight of 453.00 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[3-(2-chlorophenyl)-3-(4-fluoro-3-methylphenoxy)propyl]piperazine is sourced from PubChem (CID 42869875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).