4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile

C14H9F7N4O — CID 153404366

IUPAC4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile
SMILESCc1cc(F)c(-n2nc(OC(F)(F)C(F)C(F)(F)F)nc2C)cc1C#N
InChIInChI=1S/C14H9F7N4O/c1-6-3-9(15)10(4-8(6)5-22)25-7(2)23-12(24-25)26-14(20,21)11(16)13(17,18)19/h3-4,11H,1-2H3
InChIKeyQJPJMGVHDMLUGM-UHFFFAOYSA-N
MW382.24 g/mol
LogP3.77
Rot. Bonds4

About 4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile

4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile (PubChem CID 153404366) has the molecular formula C14H9F7N4O and a molecular weight of 382.24 g/mol. Its IUPAC name is 4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile
PubChem CID153404366
Molecular FormulaC14H9F7N4O
Molecular Weight382.24 g/mol
Exact Mass382.07
IUPAC Name4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile
SMILESCc1cc(F)c(-n2nc(OC(F)(F)C(F)C(F)(F)F)nc2C)cc1C#N
InChIInChI=1S/C14H9F7N4O/c1-6-3-9(15)10(4-8(6)5-22)25-7(2)23-12(24-25)26-14(20,21)11(16)13(17,18)19/h3-4,11H,1-2H3
InChIKeyQJPJMGVHDMLUGM-UHFFFAOYSA-N
XLogP3.77
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile
CID 161477900
2,5-difluoro-4-[3-methyl-4-(methylamino)-5-oxo-1,2,4-triazol-1-yl]benzonitrile
CID 22078110
4-[4-(dimethylamino)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2,5-difluorobenzonitrile
CID 22078108
4-fluoro-5-formyl-2-methylbenzonitrile
CID 59370534
6-(difluoromethyl)-3-methyl-2-(trifluoromethoxy)pyridine-4-carbonitrile
CID 118839308
1,3-difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-(4-methylphenyl)benzene
CID 21026826
2,5-difluoro-4-(5-methyl-3-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-2-yl)benzonitrile
CID 12040809
2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-nitrobenzonitrile
CID 162245270
4-chloro-5-fluoro-2-methylbenzonitrile;ethene
CID 164517256
3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbaldehyde;3-(1,1,2,3,3,3-hexafluoropropoxy)-1,4-dimethylpyrazole-5-carbonitrile
CID 161477899
ethyl 2-(5-cyano-2-fluoro-4-methylphenyl)acetate
CID 134633595
4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid
CID 146380875

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile (CID 153404366) is 4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile is Cc1cc(F)c(-n2nc(OC(F)(F)C(F)C(F)(F)F)nc2C)cc1C#N.
What is the InChIKey of 4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile?
The InChIKey is QJPJMGVHDMLUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F7N4O/c1-6-3-9(15)10(4-8(6)5-22)25-7(2)23-12(24-25)26-14(20,21)11(16)13(17,18)19/h3-4,11H,1-2H3.
What are the key properties of 4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile?
4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile has a molecular weight of 382.24 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[3-(1,1,2,3,3,3-hexafluoropropoxy)-5-methyl-1,2,4-triazol-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 153404366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).