3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile

C13H8F2N2O2S — CID 178133078

IUPAC3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile
SMILESCc1nc(-c2c(C#N)cccc2OC(F)F)sc1C=O
InChIInChI=1S/C13H8F2N2O2S/c1-7-10(6-18)20-12(17-7)11-8(5-16)3-2-4-9(11)19-13(14)15/h2-4,6,13H,1H3
InChIKeyDVQJHZLFSMECBR-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.40
Rot. Bonds4

About 3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile

3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile (PubChem CID 178133078) has the molecular formula C13H8F2N2O2S and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile
PubChem CID178133078
Molecular FormulaC13H8F2N2O2S
Molecular Weight294.28 g/mol
Exact Mass294.03
IUPAC Name3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile
SMILESCc1nc(-c2c(C#N)cccc2OC(F)F)sc1C=O
InChIInChI=1S/C13H8F2N2O2S/c1-7-10(6-18)20-12(17-7)11-8(5-16)3-2-4-9(11)19-13(14)15/h2-4,6,13H,1H3
InChIKeyDVQJHZLFSMECBR-UHFFFAOYSA-N
XLogP3.40
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.40
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

8-(difluoromethoxy)naphthalene-1-carbonitrile
CID 118824832
2-[2-(difluoromethoxy)-5-fluoro-3-pyridinyl]-4-methyl-1,3-thiazole-5-carbaldehyde
CID 178133988
2-bromo-3-(difluoromethoxy)benzonitrile
CID 118996349
2-(difluoromethoxy)-5-formyl-4-methylbenzonitrile
CID 131300396
2-formyl-3-methoxybenzonitrile
CID 122401577
2-[2-(difluoromethoxy)anilino]-3-methylbenzonitrile
CID 107106440
2-[3-(difluoromethoxy)phenoxy]benzonitrile
CID 23001279
2-amino-3-[2-(difluoromethoxy)phenyl]pyridine-4-carbonitrile
CID 118094433
4-methyl-2-(2,3,4-trimethylphenyl)-1,3-thiazole-5-carbaldehyde
CID 116885687
2-[2-(difluoromethoxy)phenyl]-1H-benzimidazole-4-carbonitrile
CID 104720431
6-(difluoromethoxy)naphthalene-1-carbonitrile
CID 118813552
1,3-bis(difluoromethoxy)-2-methylbenzene;ethane
CID 145191188

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile?
The IUPAC name of 3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile (CID 178133078) is 3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile.
What is the SMILES notation for 3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile?
The canonical SMILES for 3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile is Cc1nc(-c2c(C#N)cccc2OC(F)F)sc1C=O.
What is the InChIKey of 3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile?
The InChIKey is DVQJHZLFSMECBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O2S/c1-7-10(6-18)20-12(17-7)11-8(5-16)3-2-4-9(11)19-13(14)15/h2-4,6,13H,1H3.
What are the key properties of 3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile?
3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile has a molecular weight of 294.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-(5-formyl-4-methyl-1,3-thiazol-2-yl)benzonitrile is sourced from PubChem (CID 178133078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).