4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine

C11H15F2N5 — CID 139313894

IUPAC4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine
SMILES[H]/N=C(\[C@H]1CCCC(F)(F)C1)n1ccnc(N)/c1=N\[H]
InChIInChI=1S/C11H15F2N5/c12-11(13)3-1-2-7(6-11)9(15)18-5-4-17-8(14)10(18)16/h4-5,7,15-16H,1-3,6H2,(H2,14,17)/b15-9+,16-10+/t7-/m0/s1
InChIKeyDBZBTBVRFARKKQ-DSHCZZNOSA-N
MW255.27 g/mol
LogP1.60
Rot. Bonds1

About 4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine

4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine (PubChem CID 139313894) has the molecular formula C11H15F2N5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine.

Molecular Properties

Compound Name4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine
PubChem CID139313894
Molecular FormulaC11H15F2N5
Molecular Weight255.27 g/mol
Exact Mass255.13
IUPAC Name4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine
SMILES[H]/N=C(\[C@H]1CCCC(F)(F)C1)n1ccnc(N)/c1=N\[H]
InChIInChI=1S/C11H15F2N5/c12-11(13)3-1-2-7(6-11)9(15)18-5-4-17-8(14)10(18)16/h4-5,7,15-16H,1-3,6H2,(H2,14,17)/b15-9+,16-10+/t7-/m0/s1
InChIKeyDBZBTBVRFARKKQ-DSHCZZNOSA-N
XLogP1.60
TPSA91.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine?
The IUPAC name of 4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine (CID 139313894) is 4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine.
What is the SMILES notation for 4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine?
The canonical SMILES for 4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine is [H]/N=C(\[C@H]1CCCC(F)(F)C1)n1ccnc(N)/c1=N\[H].
What is the InChIKey of 4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine?
The InChIKey is DBZBTBVRFARKKQ-DSHCZZNOSA-N. The full InChI is InChI=1S/C11H15F2N5/c12-11(13)3-1-2-7(6-11)9(15)18-5-4-17-8(14)10(18)16/h4-5,7,15-16H,1-3,6H2,(H2,14,17)/b15-9+,16-10+/t7-/m0/s1.
What are the key properties of 4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine?
4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine has a molecular weight of 255.27 g/mol, XLogP of 1.60, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3,3-difluorocyclohexanecarboximidoyl]-3-iminopyrazin-2-amine is sourced from PubChem (CID 139313894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).