2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol

C14H15ClFN3O — CID 90272891

IUPAC2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1cncc(-c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C14H15ClFN3O/c1-2-12(8-20)18-14-7-17-6-13(19-14)9-3-10(15)5-11(16)4-9/h3-7,12,20H,2,8H2,1H3,(H,18,19)
InChIKeyUNSIPGKYACATBP-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.12
Rot. Bonds5

About 2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol

2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol (PubChem CID 90272891) has the molecular formula C14H15ClFN3O and a molecular weight of 295.75 g/mol. Its IUPAC name is 2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol
PubChem CID90272891
Molecular FormulaC14H15ClFN3O
Molecular Weight295.75 g/mol
Exact Mass295.09
IUPAC Name2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1cncc(-c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C14H15ClFN3O/c1-2-12(8-20)18-14-7-17-6-13(19-14)9-3-10(15)5-11(16)4-9/h3-7,12,20H,2,8H2,1H3,(H,18,19)
InChIKeyUNSIPGKYACATBP-UHFFFAOYSA-N
XLogP3.12
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol?
The IUPAC name of 2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol (CID 90272891) is 2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol is CCC(CO)Nc1cncc(-c2cc(F)cc(Cl)c2)n1.
What is the InChIKey of 2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol?
The InChIKey is UNSIPGKYACATBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O/c1-2-12(8-20)18-14-7-17-6-13(19-14)9-3-10(15)5-11(16)4-9/h3-7,12,20H,2,8H2,1H3,(H,18,19).
What are the key properties of 2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol?
2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol has a molecular weight of 295.75 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloro-5-fluorophenyl)pyrazin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 90272891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).