(2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine

C14H21FN2 — CID 138530358

IUPAC(2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine
SMILESCC(C)c1ccc(N2CCNC[C@@H]2C)c(F)c1
InChIInChI=1S/C14H21FN2/c1-10(2)12-4-5-14(13(15)8-12)17-7-6-16-9-11(17)3/h4-5,8,10-11,16H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyGTVSHDNDFNXZIN-NSHDSACASA-N
MW236.33 g/mol
LogP2.75
Rot. Bonds2

About (2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine

(2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine (PubChem CID 138530358) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is (2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine
PubChem CID138530358
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name(2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine
SMILESCC(C)c1ccc(N2CCNC[C@@H]2C)c(F)c1
InChIInChI=1S/C14H21FN2/c1-10(2)12-4-5-14(13(15)8-12)17-7-6-16-9-11(17)3/h4-5,8,10-11,16H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyGTVSHDNDFNXZIN-NSHDSACASA-N
XLogP2.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine?
The IUPAC name of (2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine (CID 138530358) is (2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine.
What is the SMILES notation for (2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine?
The canonical SMILES for (2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine is CC(C)c1ccc(N2CCNC[C@@H]2C)c(F)c1.
What is the InChIKey of (2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine?
The InChIKey is GTVSHDNDFNXZIN-NSHDSACASA-N. The full InChI is InChI=1S/C14H21FN2/c1-10(2)12-4-5-14(13(15)8-12)17-7-6-16-9-11(17)3/h4-5,8,10-11,16H,6-7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine?
(2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine has a molecular weight of 236.33 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-fluoro-4-propan-2-ylphenyl)-2-methylpiperazine is sourced from PubChem (CID 138530358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).