N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

C14H16F3N5O — CID 4798231

IUPACN-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
SMILESCCCCNC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H16F3N5O/c1-2-3-7-18-12(23)9-22-20-13(19-21-22)10-5-4-6-11(8-10)14(15,16)17/h4-6,8H,2-3,7,9H2,1H3,(H,18,23)
InChIKeyHWSLQEBEGOSKDU-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.28
Rot. Bonds6

About N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (PubChem CID 4798231) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
PubChem CID4798231
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC NameN-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
SMILESCCCCNC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H16F3N5O/c1-2-3-7-18-12(23)9-22-20-13(19-21-22)10-5-4-6-11(8-10)14(15,16)17/h4-6,8H,2-3,7,9H2,1H3,(H,18,23)
InChIKeyHWSLQEBEGOSKDU-UHFFFAOYSA-N
XLogP2.28
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The IUPAC name of N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (CID 4798231) is N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is CCCCNC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
The InChIKey is HWSLQEBEGOSKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-2-3-7-18-12(23)9-22-20-13(19-21-22)10-5-4-6-11(8-10)14(15,16)17/h4-6,8H,2-3,7,9H2,1H3,(H,18,23).
What are the key properties of N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?
N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide has a molecular weight of 327.31 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 4798231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).