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

C13H16FN5O — CID 61351653

IUPAC3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline
SMILESCc1c(N)cc(-c2nnnn2CC2CCCO2)cc1F
InChIInChI=1S/C13H16FN5O/c1-8-11(14)5-9(6-12(8)15)13-16-17-18-19(13)7-10-3-2-4-20-10/h5-6,10H,2-4,7,15H2,1H3
InChIKeyLAONVCYSPXJTMO-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.55
Rot. Bonds3

About 3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline

3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline (PubChem CID 61351653) has the molecular formula C13H16FN5O and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline
PubChem CID61351653
Molecular FormulaC13H16FN5O
Molecular Weight277.30 g/mol
Exact Mass277.13
IUPAC Name3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline
SMILESCc1c(N)cc(-c2nnnn2CC2CCCO2)cc1F
InChIInChI=1S/C13H16FN5O/c1-8-11(14)5-9(6-12(8)15)13-16-17-18-19(13)7-10-3-2-4-20-10/h5-6,10H,2-4,7,15H2,1H3
InChIKeyLAONVCYSPXJTMO-UHFFFAOYSA-N
XLogP1.55
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.55
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-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline (CID 61351653) is 3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline is Cc1c(N)cc(-c2nnnn2CC2CCCO2)cc1F.
What is the InChIKey of 3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline?
The InChIKey is LAONVCYSPXJTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O/c1-8-11(14)5-9(6-12(8)15)13-16-17-18-19(13)7-10-3-2-4-20-10/h5-6,10H,2-4,7,15H2,1H3.
What are the key properties of 3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline?
3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline has a molecular weight of 277.30 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-5-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61351653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).