4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile

C27H13Cl2F9N4O — CID 152934782

IUPAC4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cc2cccc(-c3cn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc4Cl)nn3)c2)cc1
InChIInChI=1S/C27H13Cl2F9N4O/c28-19-10-18(24(30,26(33,34)35)25(31,32)27(36,37)38)11-20(29)23(19)42-13-21(40-41-42)17-3-1-2-15(8-17)9-22(43)16-6-4-14(12-39)5-7-16/h1-8,10-11,13H,9H2
InChIKeyULQSJRDRKOKYIW-UHFFFAOYSA-N
MW651.32 g/mol
LogP8.46
Rot. Bonds7

About 4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile

4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile (PubChem CID 152934782) has the molecular formula C27H13Cl2F9N4O and a molecular weight of 651.32 g/mol. Its IUPAC name is 4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile
PubChem CID152934782
Molecular FormulaC27H13Cl2F9N4O
Molecular Weight651.32 g/mol
Exact Mass650.03
IUPAC Name4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cc2cccc(-c3cn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc4Cl)nn3)c2)cc1
InChIInChI=1S/C27H13Cl2F9N4O/c28-19-10-18(24(30,26(33,34)35)25(31,32)27(36,37)38)11-20(29)23(19)42-13-21(40-41-42)17-3-1-2-15(8-17)9-22(43)16-6-4-14(12-39)5-7-16/h1-8,10-11,13H,9H2
InChIKeyULQSJRDRKOKYIW-UHFFFAOYSA-N
XLogP8.46
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.32
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate
CID 118665862
4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723939
N-[[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrazol-4-yl]phenyl]methyl]-N-methylpropanamide
CID 126595315
N-[3-[(Z)-1-amino-2-[N-amino-2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)anilino]ethenyl]phenyl]-4-cyanobenzamide
CID 147052446
2-methyl-2-[3-[2-[4-methyl-3-(4-pyrimidin-5-yltriazol-1-yl)phenyl]acetyl]phenyl]propanenitrile
CID 58366797
3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile
CID 44626496
[2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]triazol-4-yl]-3-pyridinyl] methyl carbonate;[5-[1-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]triazol-4-yl]-2-methyl-3-pyridinyl] ethyl carbonate
CID 118665860
4-[4-(4-phenyltriazol-1-yl)phenyl]benzonitrile
CID 102418496
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide
CID 159756517
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 4102499
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile?
The IUPAC name of 4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile (CID 152934782) is 4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile.
What is the SMILES notation for 4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile?
The canonical SMILES for 4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile is N#Cc1ccc(C(=O)Cc2cccc(-c3cn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc4Cl)nn3)c2)cc1.
What is the InChIKey of 4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile?
The InChIKey is ULQSJRDRKOKYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13Cl2F9N4O/c28-19-10-18(24(30,26(33,34)35)25(31,32)27(36,37)38)11-20(29)23(19)42-13-21(40-41-42)17-3-1-2-15(8-17)9-22(43)16-6-4-14(12-39)5-7-16/h1-8,10-11,13H,9H2.
What are the key properties of 4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile?
4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile has a molecular weight of 651.32 g/mol, XLogP of 8.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[1-[2,6-dichloro-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]triazol-4-yl]phenyl]acetyl]benzonitrile is sourced from PubChem (CID 152934782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).