4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile

C17H11ClF3N5O2 — CID 52727245

IUPAC4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H11ClF3N5O2/c1-27-15-6-10(8-22)2-5-14(15)28-9-16-23-24-25-26(16)13-4-3-11(18)7-12(13)17(19,20)21/h2-7H,9H2,1H3
InChIKeyOYWBEUWQKCRLQA-UHFFFAOYSA-N
MW409.76 g/mol
LogP3.79
Rot. Bonds5

About 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile

4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile (PubChem CID 52727245) has the molecular formula C17H11ClF3N5O2 and a molecular weight of 409.76 g/mol. Its IUPAC name is 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile
PubChem CID52727245
Molecular FormulaC17H11ClF3N5O2
Molecular Weight409.76 g/mol
Exact Mass409.06
IUPAC Name4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C17H11ClF3N5O2/c1-27-15-6-10(8-22)2-5-14(15)28-9-16-23-24-25-26(16)13-4-3-11(18)7-12(13)17(19,20)21/h2-7H,9H2,1H3
InChIKeyOYWBEUWQKCRLQA-UHFFFAOYSA-N
XLogP3.79
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.76
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile (CID 52727245) is 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile?
The InChIKey is OYWBEUWQKCRLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N5O2/c1-27-15-6-10(8-22)2-5-14(15)28-9-16-23-24-25-26(16)13-4-3-11(18)7-12(13)17(19,20)21/h2-7H,9H2,1H3.
What are the key properties of 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile?
4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile has a molecular weight of 409.76 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 52727245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).