3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline

C12H14F3N5O — CID 81102447

IUPAC3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
SMILESCCOc1cc(N)cc(-c2nnnn2CCC(F)(F)F)c1
InChIInChI=1S/C12H14F3N5O/c1-2-21-10-6-8(5-9(16)7-10)11-17-18-19-20(11)4-3-12(13,14)15/h5-7H,2-4,16H2,1H3
InChIKeyCEHUHPHTXAKFNK-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.27
Rot. Bonds5

About 3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline

3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline (PubChem CID 81102447) has the molecular formula C12H14F3N5O and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
PubChem CID81102447
Molecular FormulaC12H14F3N5O
Molecular Weight301.27 g/mol
Exact Mass301.12
IUPAC Name3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
SMILESCCOc1cc(N)cc(-c2nnnn2CCC(F)(F)F)c1
InChIInChI=1S/C12H14F3N5O/c1-2-21-10-6-8(5-9(16)7-10)11-17-18-19-20(11)4-3-12(13,14)15/h5-7H,2-4,16H2,1H3
InChIKeyCEHUHPHTXAKFNK-UHFFFAOYSA-N
XLogP2.27
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(cyclopentylmethyl)tetrazol-5-yl]-5-ethoxyaniline
CID 81095167
3-(1-butyltetrazol-5-yl)-5-methoxyaniline
CID 81091803
3-ethoxy-5-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline
CID 81102445
3-ethoxy-5-[1-(3-methylpentan-2-yl)tetrazol-5-yl]aniline
CID 81102063
3-ethoxy-5-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline
CID 81102697
2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
CID 63227108
3-[1-(2-cyclopropylethyl)tetrazol-5-yl]-5-methoxyaniline
CID 81091898
3-(1-cyclopentyltetrazol-5-yl)-5-ethoxyaniline
CID 81092076
5-(1-butyltetrazol-5-yl)benzene-1,3-diamine
CID 61352271
4-methoxy-3-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
CID 63227252
3-ethoxy-5-(3,3,3-trifluoropropoxy)aniline
CID 82954400
3-(1-butyltetrazol-5-yl)-5-methylaniline
CID 113396325

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline (CID 81102447) is 3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline is CCOc1cc(N)cc(-c2nnnn2CCC(F)(F)F)c1.
What is the InChIKey of 3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
The InChIKey is CEHUHPHTXAKFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O/c1-2-21-10-6-8(5-9(16)7-10)11-17-18-19-20(11)4-3-12(13,14)15/h5-7H,2-4,16H2,1H3.
What are the key properties of 3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline?
3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline has a molecular weight of 301.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 81102447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).