1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione

C13H12F4N2O2 — CID 156801042

IUPAC1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1cc(=O)[nH]c(=O)n1CC1=C(F)CCC=C1C(F)(F)F
InChIInChI=1S/C13H12F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h3,5H,2,4,6H2,1H3,(H,18,20,21)
InChIKeyAHJPHIISEYBGLP-UHFFFAOYSA-N
MW304.24 g/mol
LogP2.35
Rot. Bonds2

About 1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione

1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione (PubChem CID 156801042) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is 1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
PubChem CID156801042
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
SMILESCc1cc(=O)[nH]c(=O)n1CC1=C(F)CCC=C1C(F)(F)F
InChIInChI=1S/C13H12F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h3,5H,2,4,6H2,1H3,(H,18,20,21)
InChIKeyAHJPHIISEYBGLP-UHFFFAOYSA-N
XLogP2.35
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-(Heptafluoropropyl)-3methyluracil
CID 138756358
1,3-Dimethyl-5-(trifluoromethyl)pyrido[2,3-d]pyrimidine-2,4,7(1H,3H,8H)-trione
CID 11184929
3-(3-amino-4-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;yttrium
CID 58858647
6-(3-amino-3-fluoropropyl)-3-propyl-1H-pyrimidine-2,4-dione
CID 67562026
7-Fluoro-5,8-dimethylpyrido[1,2-c]pyrimidine-1,3-dione
CID 69937821
7-Fluoro-5-methylpyrido[1,2-c]pyrimidine-1,3-dione
CID 69938845
5-Ethyl-3-(2-fluoroethyl)-7-methylidene-1,8-dihydroquinazoline-2,4-dione
CID 89271716
6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
CID 123139728
5-Bromo-1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
CID 145421567
Ethane;1-[[6-fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-5,6-dimethylpyrimidine-2,4-dione
CID 145421570
1-[[6-Fluoro-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione
CID 145421573
1-[6-Methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrimidine-2,4-dione
CID 148332252

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione (CID 156801042) is 1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione is Cc1cc(=O)[nH]c(=O)n1CC1=C(F)CCC=C1C(F)(F)F.
What is the InChIKey of 1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione?
The InChIKey is AHJPHIISEYBGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O2/c1-7-5-11(20)18-12(21)19(7)6-8-9(13(15,16)17)3-2-4-10(8)14/h3,5H,2,4,6H2,1H3,(H,18,20,21).
What are the key properties of 1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione?
1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione has a molecular weight of 304.24 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 156801042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).