1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile

C11H10BrF2N3 — CID 176913485

IUPAC1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile
SMILESN#CC1(c2nccnc2Br)CCC(F)(F)CC1
InChIInChI=1S/C11H10BrF2N3/c12-9-8(16-5-6-17-9)10(7-15)1-3-11(13,14)4-2-10/h5-6H,1-4H2
InChIKeyKUZIONXVLXVEOB-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.21
Rot. Bonds1

About 1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile

1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile (PubChem CID 176913485) has the molecular formula C11H10BrF2N3 and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile
PubChem CID176913485
Molecular FormulaC11H10BrF2N3
Molecular Weight302.12 g/mol
Exact Mass301.00
IUPAC Name1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile
SMILESN#CC1(c2nccnc2Br)CCC(F)(F)CC1
InChIInChI=1S/C11H10BrF2N3/c12-9-8(16-5-6-17-9)10(7-15)1-3-11(13,14)4-2-10/h5-6H,1-4H2
InChIKeyKUZIONXVLXVEOB-UHFFFAOYSA-N
XLogP3.21
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile (CID 176913485) is 1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile is N#CC1(c2nccnc2Br)CCC(F)(F)CC1.
What is the InChIKey of 1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile?
The InChIKey is KUZIONXVLXVEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3/c12-9-8(16-5-6-17-9)10(7-15)1-3-11(13,14)4-2-10/h5-6H,1-4H2.
What are the key properties of 1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile?
1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile has a molecular weight of 302.12 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopyrazin-2-yl)-4,4-difluorocyclohexane-1-carbonitrile is sourced from PubChem (CID 176913485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).