N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide

C11H11Br2F2N3O — CID 114074615

IUPACN-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(Nc1ncc(Br)nc1Br)C1CCC(F)(F)CC1
InChIInChI=1S/C11H11Br2F2N3O/c12-7-5-16-9(8(13)17-7)18-10(19)6-1-3-11(14,15)4-2-6/h5-6H,1-4H2,(H,16,18,19)
InChIKeyJYATVQZWCWPYPO-UHFFFAOYSA-N
MW399.03 g/mol
LogP3.77
Rot. Bonds2

About N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide

N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 114074615) has the molecular formula C11H11Br2F2N3O and a molecular weight of 399.03 g/mol. Its IUPAC name is N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide
PubChem CID114074615
Molecular FormulaC11H11Br2F2N3O
Molecular Weight399.03 g/mol
Exact Mass396.92
IUPAC NameN-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide
SMILESO=C(Nc1ncc(Br)nc1Br)C1CCC(F)(F)CC1
InChIInChI=1S/C11H11Br2F2N3O/c12-7-5-16-9(8(13)17-7)18-10(19)6-1-3-11(14,15)4-2-6/h5-6H,1-4H2,(H,16,18,19)
InChIKeyJYATVQZWCWPYPO-UHFFFAOYSA-N
XLogP3.77
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.03
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide (CID 114074615) is N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide is O=C(Nc1ncc(Br)nc1Br)C1CCC(F)(F)CC1.
What is the InChIKey of N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is JYATVQZWCWPYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2F2N3O/c12-7-5-16-9(8(13)17-7)18-10(19)6-1-3-11(14,15)4-2-6/h5-6H,1-4H2,(H,16,18,19).
What are the key properties of N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide?
N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 399.03 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dibromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 114074615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).