2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine

C12H17F3N2 — CID 144656778

IUPAC2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine
SMILESCN1CCN(C2C=CC(F)=CC2)CC1C(F)F
InChIInChI=1S/C12H17F3N2/c1-16-6-7-17(8-11(16)12(14)15)10-4-2-9(13)3-5-10/h2-4,10-12H,5-8H2,1H3
InChIKeySOBJXOKCHXVODY-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.05
Rot. Bonds2

About 2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine

2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine (PubChem CID 144656778) has the molecular formula C12H17F3N2 and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine.

Molecular Properties

Compound Name2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine
PubChem CID144656778
Molecular FormulaC12H17F3N2
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Name2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine
SMILESCN1CCN(C2C=CC(F)=CC2)CC1C(F)F
InChIInChI=1S/C12H17F3N2/c1-16-6-7-17(8-11(16)12(14)15)10-4-2-9(13)3-5-10/h2-4,10-12H,5-8H2,1H3
InChIKeySOBJXOKCHXVODY-UHFFFAOYSA-N
XLogP2.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine?
The IUPAC name of 2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine (CID 144656778) is 2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine.
What is the SMILES notation for 2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine?
The canonical SMILES for 2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine is CN1CCN(C2C=CC(F)=CC2)CC1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine?
The InChIKey is SOBJXOKCHXVODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2/c1-16-6-7-17(8-11(16)12(14)15)10-4-2-9(13)3-5-10/h2-4,10-12H,5-8H2,1H3.
What are the key properties of 2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine?
2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine has a molecular weight of 246.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-(4-fluorocyclohexa-2,4-dien-1-yl)-1-methylpiperazine is sourced from PubChem (CID 144656778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).