2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol

C13H16ClF3N2O2 — CID 171177955

IUPAC2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESCOc1cc([C@H](N2CCNCC2)C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C13H16ClF3N2O2/c1-21-10-7-8(6-9(14)11(10)20)12(13(15,16)17)19-4-2-18-3-5-19/h6-7,12,18,20H,2-5H2,1H3/t12-/m0/s1
InChIKeyZUTCBLQZYVCOLA-LBPRGKRZSA-N
MW324.73 g/mol
LogP2.56
Rot. Bonds3

About 2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol

2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171177955) has the molecular formula C13H16ClF3N2O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is 2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171177955
Molecular FormulaC13H16ClF3N2O2
Molecular Weight324.73 g/mol
Exact Mass324.09
IUPAC Name2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
SMILESCOc1cc([C@H](N2CCNCC2)C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C13H16ClF3N2O2/c1-21-10-7-8(6-9(14)11(10)20)12(13(15,16)17)19-4-2-18-3-5-19/h6-7,12,18,20H,2-5H2,1H3/t12-/m0/s1
InChIKeyZUTCBLQZYVCOLA-LBPRGKRZSA-N
XLogP2.56
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol (CID 171177955) is 2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is COc1cc([C@H](N2CCNCC2)C(F)(F)F)cc(Cl)c1O.
What is the InChIKey of 2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is ZUTCBLQZYVCOLA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2/c1-21-10-7-8(6-9(14)11(10)20)12(13(15,16)17)19-4-2-18-3-5-19/h6-7,12,18,20H,2-5H2,1H3/t12-/m0/s1.
What are the key properties of 2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol?
2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 324.73 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171177955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).