4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline

C12H14FN5O — CID 61351654

IUPAC4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline
SMILESNc1ccc(F)cc1-c1nnnn1CC1CCCO1
InChIInChI=1S/C12H14FN5O/c13-8-3-4-11(14)10(6-8)12-15-16-17-18(12)7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7,14H2
InChIKeyIMHLPHGQBWIXCV-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.24
Rot. Bonds3

About 4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline

4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline (PubChem CID 61351654) has the molecular formula C12H14FN5O and a molecular weight of 263.28 g/mol. Its IUPAC name is 4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline
PubChem CID61351654
Molecular FormulaC12H14FN5O
Molecular Weight263.28 g/mol
Exact Mass263.12
IUPAC Name4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline
SMILESNc1ccc(F)cc1-c1nnnn1CC1CCCO1
InChIInChI=1S/C12H14FN5O/c13-8-3-4-11(14)10(6-8)12-15-16-17-18(12)7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7,14H2
InChIKeyIMHLPHGQBWIXCV-UHFFFAOYSA-N
XLogP1.24
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.24
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-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline?
The IUPAC name of 4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline (CID 61351654) is 4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline is Nc1ccc(F)cc1-c1nnnn1CC1CCCO1.
What is the InChIKey of 4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline?
The InChIKey is IMHLPHGQBWIXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O/c13-8-3-4-11(14)10(6-8)12-15-16-17-18(12)7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7,14H2.
What are the key properties of 4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline?
4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline has a molecular weight of 263.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61351654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).