3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline

C11H14FN5O — CID 59442748

IUPAC3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1c(F)cc(N)cc1-c1nnnn1C
InChIInChI=1S/C11H14FN5O/c1-6(2)18-10-8(4-7(13)5-9(10)12)11-14-15-16-17(11)3/h4-6H,13H2,1-3H3
InChIKeyBZMQVJXQUAFIDZ-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.39
Rot. Bonds3

About 3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline

3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline (PubChem CID 59442748) has the molecular formula C11H14FN5O and a molecular weight of 251.27 g/mol. Its IUPAC name is 3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline
PubChem CID59442748
Molecular FormulaC11H14FN5O
Molecular Weight251.27 g/mol
Exact Mass251.12
IUPAC Name3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline
SMILESCC(C)Oc1c(F)cc(N)cc1-c1nnnn1C
InChIInChI=1S/C11H14FN5O/c1-6(2)18-10-8(4-7(13)5-9(10)12)11-14-15-16-17(11)3/h4-6H,13H2,1-3H3
InChIKeyBZMQVJXQUAFIDZ-UHFFFAOYSA-N
XLogP1.39
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.39
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 3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline?
The IUPAC name of 3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline (CID 59442748) is 3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline?
The canonical SMILES for 3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline is CC(C)Oc1c(F)cc(N)cc1-c1nnnn1C.
What is the InChIKey of 3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline?
The InChIKey is BZMQVJXQUAFIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN5O/c1-6(2)18-10-8(4-7(13)5-9(10)12)11-14-15-16-17(11)3/h4-6H,13H2,1-3H3.
What are the key properties of 3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline?
3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline has a molecular weight of 251.27 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(1-methyltetrazol-5-yl)-4-propan-2-yloxyaniline is sourced from PubChem (CID 59442748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).