5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine

C20H13F7N2O — CID 118601468

IUPAC5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine
SMILESCCCc1ccc(-c2cnc(C(F)(F)Oc3cc(F)c(F)c(F)c3)nc2)c(F)c1F
InChIInChI=1S/C20H13F7N2O/c1-2-3-10-4-5-13(17(24)16(10)23)11-8-28-19(29-9-11)20(26,27)30-12-6-14(21)18(25)15(22)7-12/h4-9H,2-3H2,1H3
InChIKeyNNBLAUGCMFSHBZ-UHFFFAOYSA-N
MW430.32 g/mol
LogP5.92
Rot. Bonds6

About 5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine

5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine (PubChem CID 118601468) has the molecular formula C20H13F7N2O and a molecular weight of 430.32 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine.

Molecular Properties

Compound Name5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine
PubChem CID118601468
Molecular FormulaC20H13F7N2O
Molecular Weight430.32 g/mol
Exact Mass430.09
IUPAC Name5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine
SMILESCCCc1ccc(-c2cnc(C(F)(F)Oc3cc(F)c(F)c(F)c3)nc2)c(F)c1F
InChIInChI=1S/C20H13F7N2O/c1-2-3-10-4-5-13(17(24)16(10)23)11-8-28-19(29-9-11)20(26,27)30-12-6-14(21)18(25)15(22)7-12/h4-9H,2-3H2,1H3
InChIKeyNNBLAUGCMFSHBZ-UHFFFAOYSA-N
XLogP5.92
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.32
LogP ≤ 55.92
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

1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-propylbenzene
CID 118858703
1-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(2,3-difluoro-4-propylphenyl)-2,3-difluorobenzene
CID 118592657
3-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 118894647
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 118601461
2-[difluoro-[3,4,5-trifluoro-6-(3,4,5-trifluorophenyl)naphthalen-2-yl]oxymethyl]-5-propylpyrimidine
CID 118900637
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118592629
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-3,5-difluorophenyl]-2,3-difluoro-4-propylbenzene
CID 118603358
1-[2,3-difluoro-4-(4-propylphenyl)phenyl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118611915
3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 118900691
2-chloro-1-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-3-fluoro-4-propylbenzene
CID 118592783
1-[3-[3,5-difluoro-4-(trifluoromethyl)phenoxy]-3,3-difluoropropyl]-2,3-difluoro-4-(4-propylphenyl)benzene
CID 118858470
1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118592615

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine?
The IUPAC name of 5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine (CID 118601468) is 5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine.
What is the SMILES notation for 5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine?
The canonical SMILES for 5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine is CCCc1ccc(-c2cnc(C(F)(F)Oc3cc(F)c(F)c(F)c3)nc2)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine?
The InChIKey is NNBLAUGCMFSHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F7N2O/c1-2-3-10-4-5-13(17(24)16(10)23)11-8-28-19(29-9-11)20(26,27)30-12-6-14(21)18(25)15(22)7-12/h4-9H,2-3H2,1H3.
What are the key properties of 5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine?
5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine has a molecular weight of 430.32 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-propylphenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]pyrimidine is sourced from PubChem (CID 118601468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).