5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine

C12H11ClF2N2 — CID 130243060

IUPAC5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine
SMILESCc1ncnc(C2=CC(C(F)F)=CCC2)c1Cl
InChIInChI=1S/C12H11ClF2N2/c1-7-10(13)11(17-6-16-7)8-3-2-4-9(5-8)12(14)15/h4-6,12H,2-3H2,1H3
InChIKeyQOSDXKUYMAFQJZ-UHFFFAOYSA-N
MW256.68 g/mol
LogP3.81
Rot. Bonds2

About 5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine

5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine (PubChem CID 130243060) has the molecular formula C12H11ClF2N2 and a molecular weight of 256.68 g/mol. Its IUPAC name is 5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine
PubChem CID130243060
Molecular FormulaC12H11ClF2N2
Molecular Weight256.68 g/mol
Exact Mass256.06
IUPAC Name5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine
SMILESCc1ncnc(C2=CC(C(F)F)=CCC2)c1Cl
InChIInChI=1S/C12H11ClF2N2/c1-7-10(13)11(17-6-16-7)8-3-2-4-9(5-8)12(14)15/h4-6,12H,2-3H2,1H3
InChIKeyQOSDXKUYMAFQJZ-UHFFFAOYSA-N
XLogP3.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.68
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine?
The IUPAC name of 5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine (CID 130243060) is 5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine.
What is the SMILES notation for 5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine?
The canonical SMILES for 5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine is Cc1ncnc(C2=CC(C(F)F)=CCC2)c1Cl.
What is the InChIKey of 5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine?
The InChIKey is QOSDXKUYMAFQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2/c1-7-10(13)11(17-6-16-7)8-3-2-4-9(5-8)12(14)15/h4-6,12H,2-3H2,1H3.
What are the key properties of 5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine?
5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine has a molecular weight of 256.68 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-6-methylpyrimidine is sourced from PubChem (CID 130243060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).