N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide

C13H18F3N5O — CID 138003389

IUPACN-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(NCCn1cnnn1)C12CCC(C(F)(F)F)(CC1)CC2
InChIInChI=1S/C13H18F3N5O/c14-13(15,16)12-4-1-11(2-5-12,3-6-12)10(22)17-7-8-21-9-18-19-20-21/h9H,1-8H2,(H,17,22)
InChIKeyVEZMJLAKMOOUBK-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.69
Rot. Bonds4

About N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide

N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 138003389) has the molecular formula C13H18F3N5O and a molecular weight of 317.32 g/mol. Its IUPAC name is N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID138003389
Molecular FormulaC13H18F3N5O
Molecular Weight317.32 g/mol
Exact Mass317.15
IUPAC NameN-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(NCCn1cnnn1)C12CCC(C(F)(F)F)(CC1)CC2
InChIInChI=1S/C13H18F3N5O/c14-13(15,16)12-4-1-11(2-5-12,3-6-12)10(22)17-7-8-21-9-18-19-20-21/h9H,1-8H2,(H,17,22)
InChIKeyVEZMJLAKMOOUBK-UHFFFAOYSA-N
XLogP1.69
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide (CID 138003389) is N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide is O=C(NCCn1cnnn1)C12CCC(C(F)(F)F)(CC1)CC2.
What is the InChIKey of N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is VEZMJLAKMOOUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O/c14-13(15,16)12-4-1-11(2-5-12,3-6-12)10(22)17-7-8-21-9-18-19-20-21/h9H,1-8H2,(H,17,22).
What are the key properties of N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide?
N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 317.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tetrazol-1-yl)ethyl]-4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 138003389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).