4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile

C17H13F2N5O3 — CID 52727243

IUPAC4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCc1nnnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H13F2N5O3/c1-25-15-8-11(9-20)2-7-14(15)26-10-16-21-22-23-24(16)12-3-5-13(6-4-12)27-17(18)19/h2-8,17H,10H2,1H3
InChIKeyZDSTZUXYMNUWPI-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.72
Rot. Bonds7

About 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile

4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile (PubChem CID 52727243) has the molecular formula C17H13F2N5O3 and a molecular weight of 373.32 g/mol. Its IUPAC name is 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile
PubChem CID52727243
Molecular FormulaC17H13F2N5O3
Molecular Weight373.32 g/mol
Exact Mass373.10
IUPAC Name4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCc1nnnn1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H13F2N5O3/c1-25-15-8-11(9-20)2-7-14(15)26-10-16-21-22-23-24(16)12-3-5-13(6-4-12)27-17(18)19/h2-8,17H,10H2,1H3
InChIKeyZDSTZUXYMNUWPI-UHFFFAOYSA-N
XLogP2.72
TPSA95.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile (CID 52727243) is 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCc1nnnn1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile?
The InChIKey is ZDSTZUXYMNUWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N5O3/c1-25-15-8-11(9-20)2-7-14(15)26-10-16-21-22-23-24(16)12-3-5-13(6-4-12)27-17(18)19/h2-8,17H,10H2,1H3.
What are the key properties of 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile?
4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile has a molecular weight of 373.32 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 52727243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).