N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine

C9H12ClF2N3 — CID 131162937

IUPACN-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine
SMILESCC(Cl)C(C)Nc1nccnc1C(F)F
InChIInChI=1S/C9H12ClF2N3/c1-5(10)6(2)15-9-7(8(11)12)13-3-4-14-9/h3-6,8H,1-2H3,(H,14,15)
InChIKeyIUNGLSWCXCZGCB-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.84
Rot. Bonds4

About N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine

N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine (PubChem CID 131162937) has the molecular formula C9H12ClF2N3 and a molecular weight of 235.67 g/mol. Its IUPAC name is N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine
PubChem CID131162937
Molecular FormulaC9H12ClF2N3
Molecular Weight235.67 g/mol
Exact Mass235.07
IUPAC NameN-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine
SMILESCC(Cl)C(C)Nc1nccnc1C(F)F
InChIInChI=1S/C9H12ClF2N3/c1-5(10)6(2)15-9-7(8(11)12)13-3-4-14-9/h3-6,8H,1-2H3,(H,14,15)
InChIKeyIUNGLSWCXCZGCB-UHFFFAOYSA-N
XLogP2.84
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine?
The IUPAC name of N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine (CID 131162937) is N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine.
What is the SMILES notation for N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine?
The canonical SMILES for N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine is CC(Cl)C(C)Nc1nccnc1C(F)F.
What is the InChIKey of N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine?
The InChIKey is IUNGLSWCXCZGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF2N3/c1-5(10)6(2)15-9-7(8(11)12)13-3-4-14-9/h3-6,8H,1-2H3,(H,14,15).
What are the key properties of N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine?
N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine has a molecular weight of 235.67 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutan-2-yl)-3-(difluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 131162937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).