(3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone

C15H20ClFN2O2 — CID 100627126

IUPAC(3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
SMILESC[C@H](O)CN1CCN(C(=O)c2ccc(F)c(Cl)c2)[C@H](C)C1
InChIInChI=1S/C15H20ClFN2O2/c1-10-8-18(9-11(2)20)5-6-19(10)15(21)12-3-4-14(17)13(16)7-12/h3-4,7,10-11,20H,5-6,8-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyZNAUJHOPCRLBDI-MNOVXSKESA-N
MW314.79 g/mol
LogP2.01
Rot. Bonds3

About (3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone (PubChem CID 100627126) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
PubChem CID100627126
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name(3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
SMILESC[C@H](O)CN1CCN(C(=O)c2ccc(F)c(Cl)c2)[C@H](C)C1
InChIInChI=1S/C15H20ClFN2O2/c1-10-8-18(9-11(2)20)5-6-19(10)15(21)12-3-4-14(17)13(16)7-12/h3-4,7,10-11,20H,5-6,8-9H2,1-2H3/t10-,11+/m1/s1
InChIKeyZNAUJHOPCRLBDI-MNOVXSKESA-N
XLogP2.01
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone (CID 100627126) is (3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone is C[C@H](O)CN1CCN(C(=O)c2ccc(F)c(Cl)c2)[C@H](C)C1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is ZNAUJHOPCRLBDI-MNOVXSKESA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c1-10-8-18(9-11(2)20)5-6-19(10)15(21)12-3-4-14(17)13(16)7-12/h3-4,7,10-11,20H,5-6,8-9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 314.79 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 100627126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).