2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol

C14H20ClFN2O2 — CID 171167673

IUPAC2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
SMILESCOc1cc([C@H](CCF)N2CCNCC2)cc(Cl)c1O
InChIInChI=1S/C14H20ClFN2O2/c1-20-13-9-10(8-11(15)14(13)19)12(2-3-16)18-6-4-17-5-7-18/h8-9,12,17,19H,2-7H2,1H3/t12-/m0/s1
InChIKeyBELLJJUUQCUBLF-LBPRGKRZSA-N
MW302.78 g/mol
LogP2.36
Rot. Bonds5

About 2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol

2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol (PubChem CID 171167673) has the molecular formula C14H20ClFN2O2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
PubChem CID171167673
Molecular FormulaC14H20ClFN2O2
Molecular Weight302.78 g/mol
Exact Mass302.12
IUPAC Name2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
SMILESCOc1cc([C@H](CCF)N2CCNCC2)cc(Cl)c1O
InChIInChI=1S/C14H20ClFN2O2/c1-20-13-9-10(8-11(15)14(13)19)12(2-3-16)18-6-4-17-5-7-18/h8-9,12,17,19H,2-7H2,1H3/t12-/m0/s1
InChIKeyBELLJJUUQCUBLF-LBPRGKRZSA-N
XLogP2.36
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol?
The IUPAC name of 2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol (CID 171167673) is 2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol.
What is the SMILES notation for 2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol?
The canonical SMILES for 2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol is COc1cc([C@H](CCF)N2CCNCC2)cc(Cl)c1O.
What is the InChIKey of 2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol?
The InChIKey is BELLJJUUQCUBLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20ClFN2O2/c1-20-13-9-10(8-11(15)14(13)19)12(2-3-16)18-6-4-17-5-7-18/h8-9,12,17,19H,2-7H2,1H3/t12-/m0/s1.
What are the key properties of 2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol?
2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol has a molecular weight of 302.78 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol is sourced from PubChem (CID 171167673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).