1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine

C14H14ClF2N3O — CID 62845886

IUPAC1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine
SMILESCc1cnc(CNCc2cc(Cl)ccc2OC(F)F)cn1
InChIInChI=1S/C14H14ClF2N3O/c1-9-5-20-12(8-19-9)7-18-6-10-4-11(15)2-3-13(10)21-14(16)17/h2-5,8,14,18H,6-7H2,1H3
InChIKeyPREDDFCKEBQXHX-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.33
Rot. Bonds6

About 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine

1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine (PubChem CID 62845886) has the molecular formula C14H14ClF2N3O and a molecular weight of 313.74 g/mol. Its IUPAC name is 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine
PubChem CID62845886
Molecular FormulaC14H14ClF2N3O
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine
SMILESCc1cnc(CNCc2cc(Cl)ccc2OC(F)F)cn1
InChIInChI=1S/C14H14ClF2N3O/c1-9-5-20-12(8-19-9)7-18-6-10-4-11(15)2-3-13(10)21-14(16)17/h2-5,8,14,18H,6-7H2,1H3
InChIKeyPREDDFCKEBQXHX-UHFFFAOYSA-N
XLogP3.33
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine?
The IUPAC name of 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine (CID 62845886) is 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine?
The canonical SMILES for 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine is Cc1cnc(CNCc2cc(Cl)ccc2OC(F)F)cn1.
What is the InChIKey of 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine?
The InChIKey is PREDDFCKEBQXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3O/c1-9-5-20-12(8-19-9)7-18-6-10-4-11(15)2-3-13(10)21-14(16)17/h2-5,8,14,18H,6-7H2,1H3.
What are the key properties of 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine?
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine has a molecular weight of 313.74 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(5-methylpyrazin-2-yl)methyl]methanamine is sourced from PubChem (CID 62845886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).