2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine

C24H14F8N2O — CID 118900637

IUPAC2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine
SMILESCCCc1cnc(C(F)(F)Oc2cc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3c(F)c2F)nc1
InChIInChI=1S/C24H14F8N2O/c1-2-3-11-9-33-23(34-10-11)24(31,32)35-17-8-12-4-5-14(19(27)18(12)22(30)21(17)29)13-6-15(25)20(28)16(26)7-13/h4-10H,2-3H2,1H3
InChIKeyDFRJRFDDZRDCIK-UHFFFAOYSA-N
MW498.37 g/mol
LogP7.21
Rot. Bonds6

About 2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine

2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine (PubChem CID 118900637) has the molecular formula C24H14F8N2O and a molecular weight of 498.37 g/mol. Its IUPAC name is 2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine.

Molecular Properties

Compound Name2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine
PubChem CID118900637
Molecular FormulaC24H14F8N2O
Molecular Weight498.37 g/mol
Exact Mass498.10
IUPAC Name2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine
SMILESCCCc1cnc(C(F)(F)Oc2cc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3c(F)c2F)nc1
InChIInChI=1S/C24H14F8N2O/c1-2-3-11-9-33-23(34-10-11)24(31,32)35-17-8-12-4-5-14(19(27)18(12)22(30)21(17)29)13-6-15(25)20(28)16(26)7-13/h4-10H,2-3H2,1H3
InChIKeyDFRJRFDDZRDCIK-UHFFFAOYSA-N
XLogP7.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.37
LogP ≤ 57.21
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

3-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-1,2,8-trifluoro-7-[4-(3,4,5-trifluorophenyl)phenyl]naphthalene
CID 118894722
5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine
CID 118601468
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
CID 118593450
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-(5-pentylpyrimidin-2-yl)pyrimidine
CID 118593544
3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 118900691
1-[difluoro-(4-propylphenyl)methoxy]-4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2,3-difluorobenzene
CID 118601253
2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine
CID 58383520
2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine
CID 90293783
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
2-[4-[[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
CID 58383539
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine?
The IUPAC name of 2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine (CID 118900637) is 2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine.
What is the SMILES notation for 2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine?
The canonical SMILES for 2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine is CCCc1cnc(C(F)(F)Oc2cc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3c(F)c2F)nc1.
What is the InChIKey of 2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine?
The InChIKey is DFRJRFDDZRDCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F8N2O/c1-2-3-11-9-33-23(34-10-11)24(31,32)35-17-8-12-4-5-14(19(27)18(12)22(30)21(17)29)13-6-15(25)20(28)16(26)7-13/h4-10H,2-3H2,1H3.
What are the key properties of 2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine?
2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine has a molecular weight of 498.37 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine is sourced from PubChem (CID 118900637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).