2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline

C10H10F3N5O — CID 104784464

IUPAC2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESCOc1cc(-c2nnnn2CC(F)(F)F)ccc1N
InChIInChI=1S/C10H10F3N5O/c1-19-8-4-6(2-3-7(8)14)9-15-16-17-18(9)5-10(11,12)13/h2-4H,5,14H2,1H3
InChIKeyPCELCJUJLXYAIP-UHFFFAOYSA-N
MW273.22 g/mol
LogP1.49
Rot. Bonds3

About 2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline

2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (PubChem CID 104784464) has the molecular formula C10H10F3N5O and a molecular weight of 273.22 g/mol. Its IUPAC name is 2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
PubChem CID104784464
Molecular FormulaC10H10F3N5O
Molecular Weight273.22 g/mol
Exact Mass273.08
IUPAC Name2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
SMILESCOc1cc(-c2nnnn2CC(F)(F)F)ccc1N
InChIInChI=1S/C10H10F3N5O/c1-19-8-4-6(2-3-7(8)14)9-15-16-17-18(9)5-10(11,12)13/h2-4H,5,14H2,1H3
InChIKeyPCELCJUJLXYAIP-UHFFFAOYSA-N
XLogP1.49
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 51.49
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

4-(1-ethyltetrazol-5-yl)-2-methoxyaniline
CID 104784473
2-methoxy-5-[1-(3,3,3-trifluoropropyl)tetrazol-5-yl]aniline
CID 63227108
3-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 104784465
2-methoxy-4-[1-(oxolan-3-ylmethyl)tetrazol-5-yl]aniline
CID 104784567
4-[1-(3-bromophenyl)tetrazol-5-yl]-2-methoxyaniline
CID 104784436
4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]benzene-1,3-diamine
CID 61352878
4-[5-(3,4-dimethoxyphenyl)tetrazol-1-yl]butan-1-amine
CID 84758956
4-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methoxyaniline
CID 82472145
2-[5-(3,4,5-trimethoxyphenyl)tetrazol-1-yl]ethanamine
CID 83558388
5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 107873944
2-methyl-5-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115521931
2-methyl-6-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 61352693

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline (CID 104784464) is 2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is COc1cc(-c2nnnn2CC(F)(F)F)ccc1N.
What is the InChIKey of 2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
The InChIKey is PCELCJUJLXYAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O/c1-19-8-4-6(2-3-7(8)14)9-15-16-17-18(9)5-10(11,12)13/h2-4H,5,14H2,1H3.
What are the key properties of 2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline?
2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline has a molecular weight of 273.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 104784464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).