2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine

C17H14F6N2O2 — CID 90293783

IUPAC2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine
SMILESCCCc1cnc(C(F)(F)Oc2ccc(O/C=C/C(F)(F)F)c(F)c2)nc1
InChIInChI=1S/C17H14F6N2O2/c1-2-3-11-9-24-15(25-10-11)17(22,23)27-12-4-5-14(13(18)8-12)26-7-6-16(19,20)21/h4-10H,2-3H2,1H3/b7-6+
InChIKeyFZBRGBMDRQKVTO-VOTSOKGWSA-N
MW392.30 g/mol
LogP5.15
Rot. Bonds7

About 2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine

2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine (PubChem CID 90293783) has the molecular formula C17H14F6N2O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine.

Molecular Properties

Compound Name2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine
PubChem CID90293783
Molecular FormulaC17H14F6N2O2
Molecular Weight392.30 g/mol
Exact Mass392.10
IUPAC Name2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine
SMILESCCCc1cnc(C(F)(F)Oc2ccc(O/C=C/C(F)(F)F)c(F)c2)nc1
InChIInChI=1S/C17H14F6N2O2/c1-2-3-11-9-24-15(25-10-11)17(22,23)27-12-4-5-14(13(18)8-12)26-7-6-16(19,20)21/h4-10H,2-3H2,1H3/b7-6+
InChIKeyFZBRGBMDRQKVTO-VOTSOKGWSA-N
XLogP5.15
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-enoxy)benzene
CID 123269571
2-[4-[difluoro-[3-fluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 123484873
2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 123260273
2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 90293769
2-[4-[4-[difluoro-[3-fluoro-4-(fluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propylpyridine
CID 134222412
2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine
CID 118900637
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 59329592
2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-pentylbenzene
CID 123841253
2-[4-[4-[4-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine
CID 58383545
5-[difluoro-(2-fluoro-4-pentylphenyl)methoxy]-1,3-difluoro-2-[(E)-3,3,3-trifluoroprop-1-enoxy]benzene
CID 90293801
5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine
CID 118601468
1-chloro-2-[[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]-difluoromethyl]-3-fluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
CID 90293824

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine?
The IUPAC name of 2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine (CID 90293783) is 2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine.
What is the SMILES notation for 2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine?
The canonical SMILES for 2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine is CCCc1cnc(C(F)(F)Oc2ccc(O/C=C/C(F)(F)F)c(F)c2)nc1.
What is the InChIKey of 2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine?
The InChIKey is FZBRGBMDRQKVTO-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H14F6N2O2/c1-2-3-11-9-24-15(25-10-11)17(22,23)27-12-4-5-14(13(18)8-12)26-7-6-16(19,20)21/h4-10H,2-3H2,1H3/b7-6+.
What are the key properties of 2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine?
2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine has a molecular weight of 392.30 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]-5-propylpyrimidine is sourced from PubChem (CID 90293783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).