3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline

C13H18FN5O — CID 114943973

IUPAC3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline
SMILESCCOC(C)(C)Cn1nnnc1-c1cc(N)cc(F)c1
InChIInChI=1S/C13H18FN5O/c1-4-20-13(2,3)8-19-12(16-17-18-19)9-5-10(14)7-11(15)6-9/h5-7H,4,8,15H2,1-3H3
InChIKeyNFQGHPQBRJJDOH-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.88
Rot. Bonds5

About 3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline

3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline (PubChem CID 114943973) has the molecular formula C13H18FN5O and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline
PubChem CID114943973
Molecular FormulaC13H18FN5O
Molecular Weight279.32 g/mol
Exact Mass279.15
IUPAC Name3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline
SMILESCCOC(C)(C)Cn1nnnc1-c1cc(N)cc(F)c1
InChIInChI=1S/C13H18FN5O/c1-4-20-13(2,3)8-19-12(16-17-18-19)9-5-10(14)7-11(15)6-9/h5-7H,4,8,15H2,1-3H3
InChIKeyNFQGHPQBRJJDOH-UHFFFAOYSA-N
XLogP1.88
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-5-[1-(3-methylpentan-3-yl)tetrazol-5-yl]aniline
CID 106330339
2-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-4-methylaniline
CID 114943970
4-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-3-methoxyaniline
CID 114943980
5-chloro-2-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]aniline
CID 114943984
3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
CID 81102447
5-(1-butyltetrazol-5-yl)benzene-1,3-diamine
CID 61352271
3-[5-(3-fluorophenyl)tetrazol-1-yl]-2,2-dimethylpropanoic acid
CID 113308371
3-fluoro-5-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline
CID 106003127
3-(1-butyltetrazol-5-yl)-5-methylaniline
CID 113396325
1-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-N-methylmethanamine
CID 114944254
3-(1-butyltetrazol-5-yl)-5-methoxyaniline
CID 81091803
3-[1-(cyclopentylmethyl)tetrazol-5-yl]-5-ethoxyaniline
CID 81095167

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline?
The IUPAC name of 3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline (CID 114943973) is 3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline.
What is the SMILES notation for 3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline?
The canonical SMILES for 3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline is CCOC(C)(C)Cn1nnnc1-c1cc(N)cc(F)c1.
What is the InChIKey of 3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline?
The InChIKey is NFQGHPQBRJJDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN5O/c1-4-20-13(2,3)8-19-12(16-17-18-19)9-5-10(14)7-11(15)6-9/h5-7H,4,8,15H2,1-3H3.
What are the key properties of 3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline?
3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline has a molecular weight of 279.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethoxy-2-methylpropyl)tetrazol-5-yl]-5-fluoroaniline is sourced from PubChem (CID 114943973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).