difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one

C23H32F8N2O4 — CID 143790055

IUPACdifluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one
SMILESCC.CC(C)=O.Cc1ccc(F)cc1.Cc1nc(OCC(C)(F)F)cc(OCC(F)(F)F)n1.OC(F)F
InChIInChI=1S/C10H11F5N2O2.C7H7F.C3H6O.C2H6.CH2F2O/c1-6-16-7(18-4-9(2,11)12)3-8(17-6)19-5-10(13,14)15;1-6-2-4-7(8)5-3-6;1-3(2)4;1-2;2-1(3)4/h3H,4-5H2,1-2H3;2-5H,1H3;1-2H3;1-2H3;1,4H
InChIKeyUJDPDBQEYDXHCN-UHFFFAOYSA-N
MW552.50 g/mol
LogP6.72
Rot. Bonds5

About difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one

difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one (PubChem CID 143790055) has the molecular formula C23H32F8N2O4 and a molecular weight of 552.50 g/mol. Its IUPAC name is difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one.

Molecular Properties

Compound Namedifluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one
PubChem CID143790055
Molecular FormulaC23H32F8N2O4
Molecular Weight552.50 g/mol
Exact Mass552.22
IUPAC Namedifluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one
SMILESCC.CC(C)=O.Cc1ccc(F)cc1.Cc1nc(OCC(C)(F)F)cc(OCC(F)(F)F)n1.OC(F)F
InChIInChI=1S/C10H11F5N2O2.C7H7F.C3H6O.C2H6.CH2F2O/c1-6-16-7(18-4-9(2,11)12)3-8(17-6)19-5-10(13,14)15;1-6-2-4-7(8)5-3-6;1-3(2)4;1-2;2-1(3)4/h3H,4-5H2,1-2H3;2-5H,1H3;1-2H3;1-2H3;1,4H
InChIKeyUJDPDBQEYDXHCN-UHFFFAOYSA-N
XLogP6.72
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
CID 80859442
3-methoxy-2-methyl-6-(2,2,2-trifluoroethoxy)pyridine
CID 174687460
2-methyl-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 103240549
tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate
CID 118560205
1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-3-(5-methylthiophen-2-yl)urea
CID 90141533
2-methyl-2-[methyl-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120518819
2-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 18285483
2-(5-fluoro-2-methylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]acetamide
CID 171787141
4-methyl-N-[(4-methylphenyl)methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
CID 162601130
ethane;1-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene
CID 145227334
(3S)-1-(5-fluoro-1H-indol-2-yl)-3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]butan-1-one
CID 158457756
ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
CID 118647237

Frequently Asked Questions

What is the IUPAC name of difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one?
The IUPAC name of difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one (CID 143790055) is difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one.
What is the SMILES notation for difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one?
The canonical SMILES for difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one is CC.CC(C)=O.Cc1ccc(F)cc1.Cc1nc(OCC(C)(F)F)cc(OCC(F)(F)F)n1.OC(F)F.
What is the InChIKey of difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one?
The InChIKey is UJDPDBQEYDXHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5N2O2.C7H7F.C3H6O.C2H6.CH2F2O/c1-6-16-7(18-4-9(2,11)12)3-8(17-6)19-5-10(13,14)15;1-6-2-4-7(8)5-3-6;1-3(2)4;1-2;2-1(3)4/h3H,4-5H2,1-2H3;2-5H,1H3;1-2H3;1-2H3;1,4H.
What are the key properties of difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one?
difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one has a molecular weight of 552.50 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethanol;4-(2,2-difluoropropoxy)-2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidine;ethane;1-fluoro-4-methylbenzene;propan-2-one is sourced from PubChem (CID 143790055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).