4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline

C10H11F2N5O — CID 104784635

IUPAC4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline
SMILESCOc1cc(-c2nnnn2CC(F)F)ccc1N
InChIInChI=1S/C10H11F2N5O/c1-18-8-4-6(2-3-7(8)13)10-14-15-16-17(10)5-9(11)12/h2-4,9H,5,13H2,1H3
InChIKeyMOMKNGNHSSKEQP-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.20
Rot. Bonds4

About 4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline

4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline (PubChem CID 104784635) has the molecular formula C10H11F2N5O and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline
PubChem CID104784635
Molecular FormulaC10H11F2N5O
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline
SMILESCOc1cc(-c2nnnn2CC(F)F)ccc1N
InChIInChI=1S/C10H11F2N5O/c1-18-8-4-6(2-3-7(8)13)10-14-15-16-17(10)5-9(11)12/h2-4,9H,5,13H2,1H3
InChIKeyMOMKNGNHSSKEQP-UHFFFAOYSA-N
XLogP1.20
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline?
The IUPAC name of 4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline (CID 104784635) is 4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline is COc1cc(-c2nnnn2CC(F)F)ccc1N.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline?
The InChIKey is MOMKNGNHSSKEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N5O/c1-18-8-4-6(2-3-7(8)13)10-14-15-16-17(10)5-9(11)12/h2-4,9H,5,13H2,1H3.
What are the key properties of 4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline?
4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline has a molecular weight of 255.23 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)tetrazol-5-yl]-2-methoxyaniline is sourced from PubChem (CID 104784635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).