2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine

C18H9F7N2O — CID 58090396

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine
SMILESCc1cnc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C18H9F7N2O/c1-8-6-26-17(27-7-8)9-2-11(19)15(12(20)3-9)18(24,25)28-10-4-13(21)16(23)14(22)5-10/h2-7H,1H3
InChIKeyUPPHDRHKLNGVTA-UHFFFAOYSA-N
MW402.27 g/mol
LogP5.28
Rot. Bonds4

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine (PubChem CID 58090396) has the molecular formula C18H9F7N2O and a molecular weight of 402.27 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine
PubChem CID58090396
Molecular FormulaC18H9F7N2O
Molecular Weight402.27 g/mol
Exact Mass402.06
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine
SMILESCc1cnc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C18H9F7N2O/c1-8-6-26-17(27-7-8)9-2-11(19)15(12(20)3-9)18(24,25)28-10-4-13(21)16(23)14(22)5-10/h2-7H,1H3
InChIKeyUPPHDRHKLNGVTA-UHFFFAOYSA-N
XLogP5.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.27
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane
CID 143980133
4-[[2,6-difluoro-4-(5-methylpyrimidin-2-yl)phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 90211007
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyridine
CID 58090397
2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine
CID 90210819
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]pyrimidine
CID 58383622
2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383539
2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine
CID 118489503
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methyl-1-benzofuran
CID 72943448
5-(2,4-difluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 58738363
2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine
CID 58383523
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-[(E)-pent-3-enyl]pyrimidine
CID 58383440
2-[[3,5-difluoro-4-(fluoromethoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-methylphenyl)benzene
CID 134222331

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine (CID 58090396) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine is Cc1cnc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine?
The InChIKey is UPPHDRHKLNGVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F7N2O/c1-8-6-26-17(27-7-8)9-2-11(19)15(12(20)3-9)18(24,25)28-10-4-13(21)16(23)14(22)5-10/h2-7H,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine has a molecular weight of 402.27 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyrimidine is sourced from PubChem (CID 58090396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).