5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole

C18H23F3N4O — CID 174311192

IUPAC5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole
SMILESCCCOCc1cccc(C2CCC(C(F)(F)F)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C18H23F3N4O/c1-2-10-26-11-13-4-3-5-15(16(13)17-22-24-25-23-17)12-6-8-14(9-7-12)18(19,20)21/h3-5,12,14H,2,6-11H2,1H3,(H,22,23,24,25)
InChIKeyCRIZDOWXHJQSPL-UHFFFAOYSA-N
MW368.40 g/mol
LogP4.63
Rot. Bonds6

About 5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole

5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole (PubChem CID 174311192) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is 5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole
PubChem CID174311192
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole
SMILESCCCOCc1cccc(C2CCC(C(F)(F)F)CC2)c1-c1nn[nH]n1
InChIInChI=1S/C18H23F3N4O/c1-2-10-26-11-13-4-3-5-15(16(13)17-22-24-25-23-17)12-6-8-14(9-7-12)18(19,20)21/h3-5,12,14H,2,6-11H2,1H3,(H,22,23,24,25)
InChIKeyCRIZDOWXHJQSPL-UHFFFAOYSA-N
XLogP4.63
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole (CID 174311192) is 5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole is CCCOCc1cccc(C2CCC(C(F)(F)F)CC2)c1-c1nn[nH]n1.
What is the InChIKey of 5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole?
The InChIKey is CRIZDOWXHJQSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-2-10-26-11-13-4-3-5-15(16(13)17-22-24-25-23-17)12-6-8-14(9-7-12)18(19,20)21/h3-5,12,14H,2,6-11H2,1H3,(H,22,23,24,25).
What are the key properties of 5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole?
5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole has a molecular weight of 368.40 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(propoxymethyl)-6-[4-(trifluoromethyl)cyclohexyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 174311192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).