4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one

C12H13F2N5O2 — CID 136928853

IUPAC4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESCC(C)=NOCc1c(C(F)F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C12H13F2N5O2/c1-7(2)16-21-6-9-8(11(13)14)4-3-5-10(9)19-12(20)15-17-18-19/h3-5,11H,6H2,1-2H3,(H,15,18,20)
InChIKeyLHAKUUIMKOYUMN-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.81
Rot. Bonds5

About 4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one

4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one (PubChem CID 136928853) has the molecular formula C12H13F2N5O2 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one
PubChem CID136928853
Molecular FormulaC12H13F2N5O2
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one
SMILESCC(C)=NOCc1c(C(F)F)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C12H13F2N5O2/c1-7(2)16-21-6-9-8(11(13)14)4-3-5-10(9)19-12(20)15-17-18-19/h3-5,11H,6H2,1-2H3,(H,15,18,20)
InChIKeyLHAKUUIMKOYUMN-UHFFFAOYSA-N
XLogP1.81
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one (CID 136928853) is 4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one is CC(C)=NOCc1c(C(F)F)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one?
The InChIKey is LHAKUUIMKOYUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O2/c1-7(2)16-21-6-9-8(11(13)14)4-3-5-10(9)19-12(20)15-17-18-19/h3-5,11H,6H2,1-2H3,(H,15,18,20).
What are the key properties of 4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one?
4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one has a molecular weight of 297.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-2-[(propan-2-ylideneamino)oxymethyl]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 136928853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).