1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one

C14H18FN5O2 — CID 118459420

IUPAC1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCCCC(C)=NOCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C14H18FN5O2/c1-4-6-10(2)16-22-9-11-12(15)7-5-8-13(11)20-14(21)19(3)17-18-20/h5,7-8H,4,6,9H2,1-3H3
InChIKeyPBTCEYRMBYVAAN-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.80
Rot. Bonds6

About 1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one

1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118459420) has the molecular formula C14H18FN5O2 and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118459420
Molecular FormulaC14H18FN5O2
Molecular Weight307.33 g/mol
Exact Mass307.14
IUPAC Name1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
SMILESCCCC(C)=NOCc1c(F)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C14H18FN5O2/c1-4-6-10(2)16-22-9-11-12(15)7-5-8-13(11)20-14(21)19(3)17-18-20/h5,7-8H,4,6,9H2,1-3H3
InChIKeyPBTCEYRMBYVAAN-UHFFFAOYSA-N
XLogP1.80
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one (CID 118459420) is 1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one is CCCC(C)=NOCc1c(F)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is PBTCEYRMBYVAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O2/c1-4-6-10(2)16-22-9-11-12(15)7-5-8-13(11)20-14(21)19(3)17-18-20/h5,7-8H,4,6,9H2,1-3H3.
What are the key properties of 1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one?
1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 307.33 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118459420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).