4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine

C17H14F5N5O3 — CID 130302214

IUPAC4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine
SMILESFc1ccc(-n2cc(COc3nccc(COCC(F)F)n3)nn2)cc1OC(F)F
InChIInChI=1S/C17H14F5N5O3/c18-13-2-1-12(5-14(13)30-16(21)22)27-6-11(25-26-27)8-29-17-23-4-3-10(24-17)7-28-9-15(19)20/h1-6,15-16H,7-9H2
InChIKeyCRTQWQOBXDSBAH-UHFFFAOYSA-N
MW431.32 g/mol
LogP3.16
Rot. Bonds10

About 4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine

4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine (PubChem CID 130302214) has the molecular formula C17H14F5N5O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is 4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine.

Molecular Properties

Compound Name4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine
PubChem CID130302214
Molecular FormulaC17H14F5N5O3
Molecular Weight431.32 g/mol
Exact Mass431.10
IUPAC Name4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine
SMILESFc1ccc(-n2cc(COc3nccc(COCC(F)F)n3)nn2)cc1OC(F)F
InChIInChI=1S/C17H14F5N5O3/c18-13-2-1-12(5-14(13)30-16(21)22)27-6-11(25-26-27)8-29-17-23-4-3-10(24-17)7-28-9-15(19)20/h1-6,15-16H,7-9H2
InChIKeyCRTQWQOBXDSBAH-UHFFFAOYSA-N
XLogP3.16
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine?
The IUPAC name of 4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine (CID 130302214) is 4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine.
What is the SMILES notation for 4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine?
The canonical SMILES for 4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine is Fc1ccc(-n2cc(COc3nccc(COCC(F)F)n3)nn2)cc1OC(F)F.
What is the InChIKey of 4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine?
The InChIKey is CRTQWQOBXDSBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5N5O3/c18-13-2-1-12(5-14(13)30-16(21)22)27-6-11(25-26-27)8-29-17-23-4-3-10(24-17)7-28-9-15(19)20/h1-6,15-16H,7-9H2.
What are the key properties of 4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine?
4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine has a molecular weight of 431.32 g/mol, XLogP of 3.16, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethoxymethyl)-2-[[1-[3-(difluoromethoxy)-4-fluorophenyl]triazol-4-yl]methoxy]pyrimidine is sourced from PubChem (CID 130302214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).