1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine

C21H24ClFN2 — CID 130470947

IUPAC1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine
SMILESCc1ccc(Cl)cc1N1CCN(C[C@H]2C[C@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24ClFN2/c1-15-2-5-18(22)13-21(15)25-10-8-24(9-11-25)14-17-12-20(17)16-3-6-19(23)7-4-16/h2-7,13,17,20H,8-12,14H2,1H3/t17-,20+/m1/s1
InChIKeyDHTTWJSTSVKXMS-XLIONFOSSA-N
MW358.89 g/mol
LogP4.71
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine

1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine (PubChem CID 130470947) has the molecular formula C21H24ClFN2 and a molecular weight of 358.89 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine
PubChem CID130470947
Molecular FormulaC21H24ClFN2
Molecular Weight358.89 g/mol
Exact Mass358.16
IUPAC Name1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine
SMILESCc1ccc(Cl)cc1N1CCN(C[C@H]2C[C@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24ClFN2/c1-15-2-5-18(22)13-21(15)25-10-8-24(9-11-25)14-17-12-20(17)16-3-6-19(23)7-4-16/h2-7,13,17,20H,8-12,14H2,1H3/t17-,20+/m1/s1
InChIKeyDHTTWJSTSVKXMS-XLIONFOSSA-N
XLogP4.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Clomipramine
CID 2801
Clomipramine Hydrochloride
CID 68539
1-Benzyl-4-(3-chlorophenyl)piperazine
CID 413525
2-[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]ethanamine
CID 3237236
1-(2-Chlorophenyl)-4-(2-phenylethyl)piperazine
CID 409926
1-(3-Chlorophenyl)-4-(2-phenylethyl)piperazine
CID 2845469
1-(2-Chlorophenyl)-4-(3-phenylpropyl)piperazine
CID 2845629
1-(4-Chloro-phenyl)-4-(3-phenyl-propyl)-piperazine
CID 3299322
1-[2-(3,4-Dichlorophenyl)ethyl]-4-(2-phenylphenyl)piperazine
CID 145974165
1-(2-Chlorobenzyl)-4-phenylpiperazine
CID 765042
1-(4-Chlorophenyl)-4-(2-phenylethyl)piperazine
CID 2845455
1-Benzyl-4-(4-chlorophenyl)piperazine
CID 233199

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine (CID 130470947) is 1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine is Cc1ccc(Cl)cc1N1CCN(C[C@H]2C[C@H]2c2ccc(F)cc2)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine?
The InChIKey is DHTTWJSTSVKXMS-XLIONFOSSA-N. The full InChI is InChI=1S/C21H24ClFN2/c1-15-2-5-18(22)13-21(15)25-10-8-24(9-11-25)14-17-12-20(17)16-3-6-19(23)7-4-16/h2-7,13,17,20H,8-12,14H2,1H3/t17-,20+/m1/s1.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine?
1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine has a molecular weight of 358.89 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]piperazine is sourced from PubChem (CID 130470947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).