1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile

C13H4Cl3F6N3S — CID 87443765

IUPAC1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(F)cc(C(F)(F)F)cc2Cl)c(CF)c1SC(F)(Cl)Cl
InChIInChI=1S/C13H4Cl3F6N3S/c14-6-1-5(12(19,20)21)2-7(18)10(6)25-9(3-17)11(8(4-23)24-25)26-13(15,16)22/h1-2H,3H2
InChIKeySIIIAIVHXQMSKU-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.18
Rot. Bonds4

About 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile

1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile (PubChem CID 87443765) has the molecular formula C13H4Cl3F6N3S and a molecular weight of 454.61 g/mol. Its IUPAC name is 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile
PubChem CID87443765
Molecular FormulaC13H4Cl3F6N3S
Molecular Weight454.61 g/mol
Exact Mass452.91
IUPAC Name1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2c(F)cc(C(F)(F)F)cc2Cl)c(CF)c1SC(F)(Cl)Cl
InChIInChI=1S/C13H4Cl3F6N3S/c14-6-1-5(12(19,20)21)2-7(18)10(6)25-9(3-17)11(8(4-23)24-25)26-13(15,16)22/h1-2H,3H2
InChIKeySIIIAIVHXQMSKU-UHFFFAOYSA-N
XLogP6.18
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile (CID 87443765) is 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(F)cc(C(F)(F)F)cc2Cl)c(CF)c1SC(F)(Cl)Cl.
What is the InChIKey of 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile?
The InChIKey is SIIIAIVHXQMSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl3F6N3S/c14-6-1-5(12(19,20)21)2-7(18)10(6)25-9(3-17)11(8(4-23)24-25)26-13(15,16)22/h1-2H,3H2.
What are the key properties of 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile?
1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile has a molecular weight of 454.61 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-4-[dichloro(fluoro)methyl]sulfanyl-5-(fluoromethyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 87443765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).