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

C16H11F2N5O2 — CID 47068494

IUPAC3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OCc2nnnn2-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C16H11F2N5O2/c17-16(18)25-13-6-4-12(5-7-13)23-15(20-21-22-23)10-24-14-3-1-2-11(8-14)9-19/h1-8,16H,10H2
InChIKeyQQDQXMMMOWWKRN-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.71
Rot. Bonds6

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

3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile (PubChem CID 47068494) has the molecular formula C16H11F2N5O2 and a molecular weight of 343.29 g/mol. Its IUPAC name is 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile
PubChem CID47068494
Molecular FormulaC16H11F2N5O2
Molecular Weight343.29 g/mol
Exact Mass343.09
IUPAC Name3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OCc2nnnn2-c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C16H11F2N5O2/c17-16(18)25-13-6-4-12(5-7-13)23-15(20-21-22-23)10-24-14-3-1-2-11(8-14)9-19/h1-8,16H,10H2
InChIKeyQQDQXMMMOWWKRN-UHFFFAOYSA-N
XLogP2.71
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile (CID 47068494) is 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile is N#Cc1cccc(OCc2nnnn2-c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
The InChIKey is QQDQXMMMOWWKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N5O2/c17-16(18)25-13-6-4-12(5-7-13)23-15(20-21-22-23)10-24-14-3-1-2-11(8-14)9-19/h1-8,16H,10H2.
What are the key properties of 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile?
3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile has a molecular weight of 343.29 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methoxy]benzonitrile is sourced from PubChem (CID 47068494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).