2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline

C12H16FN5O — CID 61378138

IUPAC2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline
SMILESCCOCCCn1nnnc1-c1cc(F)ccc1N
InChIInChI=1S/C12H16FN5O/c1-2-19-7-3-6-18-12(15-16-17-18)10-8-9(13)4-5-11(10)14/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyJEEMOLQLPBKYFZ-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.49
Rot. Bonds6

About 2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline

2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline (PubChem CID 61378138) has the molecular formula C12H16FN5O and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline
PubChem CID61378138
Molecular FormulaC12H16FN5O
Molecular Weight265.29 g/mol
Exact Mass265.13
IUPAC Name2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline
SMILESCCOCCCn1nnnc1-c1cc(F)ccc1N
InChIInChI=1S/C12H16FN5O/c1-2-19-7-3-6-18-12(15-16-17-18)10-8-9(13)4-5-11(10)14/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyJEEMOLQLPBKYFZ-UHFFFAOYSA-N
XLogP1.49
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(1-propyltetrazol-5-yl)aniline
CID 61376378
2-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-fluoroaniline
CID 61351666
3-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
CID 61377370
4-methoxy-2-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
CID 82940112
2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
CID 82787384
5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline
CID 61351435
4-fluoro-2-[1-(3-methyl-2-propan-2-ylbutyl)tetrazol-5-yl]aniline
CID 102907806
3-chloro-2-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
CID 63662561
4-methyl-3-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
CID 82946463
4-fluoro-2-[1-[2-(oxan-2-yl)ethyl]tetrazol-5-yl]aniline
CID 106003099
3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
CID 82946634
4-[5-(2-bromo-5-fluorophenyl)tetrazol-1-yl]butan-1-amine
CID 106387203

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline?
The IUPAC name of 2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline (CID 61378138) is 2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline.
What is the SMILES notation for 2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline?
The canonical SMILES for 2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline is CCOCCCn1nnnc1-c1cc(F)ccc1N.
What is the InChIKey of 2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline?
The InChIKey is JEEMOLQLPBKYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O/c1-2-19-7-3-6-18-12(15-16-17-18)10-8-9(13)4-5-11(10)14/h4-5,8H,2-3,6-7,14H2,1H3.
What are the key properties of 2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline?
2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline has a molecular weight of 265.29 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline is sourced from PubChem (CID 61378138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).