1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde

C5H6F2N4O — CID 84655435

IUPAC1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde
SMILESO=Cc1nnnn1CCC(F)F
InChIInChI=1S/C5H6F2N4O/c6-4(7)1-2-11-5(3-12)8-9-10-11/h3-4H,1-2H2
InChIKeyQSRAYKGNVVTVLQ-UHFFFAOYSA-N
MW176.13 g/mol
LogP0.14
Rot. Bonds4

About 1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde

1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde (PubChem CID 84655435) has the molecular formula C5H6F2N4O and a molecular weight of 176.13 g/mol. Its IUPAC name is 1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde
PubChem CID84655435
Molecular FormulaC5H6F2N4O
Molecular Weight176.13 g/mol
Exact Mass176.05
IUPAC Name1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde
SMILESO=Cc1nnnn1CCC(F)F
InChIInChI=1S/C5H6F2N4O/c6-4(7)1-2-11-5(3-12)8-9-10-11/h3-4H,1-2H2
InChIKeyQSRAYKGNVVTVLQ-UHFFFAOYSA-N
XLogP0.14
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3,3-difluoropropyl)tetrazol-5-yl]ethanone
CID 84662391
4-propyl-1,2,4-triazole-3-carbaldehyde
CID 22938686
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
1-(3-methylbutyl)-5-propyltriazole-4-carbaldehyde
CID 82208213
2-(5-propan-2-yltetrazol-1-yl)acetaldehyde
CID 91459465
5-cyclopropyl-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 82208228
N-(1-butyltetrazol-5-yl)formamide
CID 142323369
2-methyl-4-[5-(2,2,2-trifluoroethyl)tetrazol-1-yl]butanoic acid
CID 80541591
2-(3,3-difluoropropyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 84672878
ethyl 1-(2-fluoroethyl)tetrazole-5-carboxylate
CID 80696635
1-(3-propan-2-yloxyphenyl)tetrazole-5-carbaldehyde
CID 170902845
4-(5-tert-butyltetrazol-1-yl)-2-methylbutanoic acid
CID 80541585

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde?
The IUPAC name of 1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde (CID 84655435) is 1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde.
What is the SMILES notation for 1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde?
The canonical SMILES for 1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde is O=Cc1nnnn1CCC(F)F.
What is the InChIKey of 1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde?
The InChIKey is QSRAYKGNVVTVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N4O/c6-4(7)1-2-11-5(3-12)8-9-10-11/h3-4H,1-2H2.
What are the key properties of 1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde?
1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde has a molecular weight of 176.13 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoropropyl)tetrazole-5-carbaldehyde is sourced from PubChem (CID 84655435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).