4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile

C13H3Cl5FN — CID 134630053

IUPAC4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile
SMILESN#Cc1ccc(F)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H3Cl5FN/c14-9-8(10(15)12(17)13(18)11(9)16)7-3-6(19)2-1-5(7)4-20/h1-3H
InChIKeyJNSAOLALAVMFTQ-UHFFFAOYSA-N
MW369.44 g/mol
LogP6.63
Rot. Bonds1

About 4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile

4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile (PubChem CID 134630053) has the molecular formula C13H3Cl5FN and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile
PubChem CID134630053
Molecular FormulaC13H3Cl5FN
Molecular Weight369.44 g/mol
Exact Mass366.87
IUPAC Name4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile
SMILESN#Cc1ccc(F)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H3Cl5FN/c14-9-8(10(15)12(17)13(18)11(9)16)7-3-6(19)2-1-5(7)4-20/h1-3H
InChIKeyJNSAOLALAVMFTQ-UHFFFAOYSA-N
XLogP6.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.44
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-3-fluorophenyl)-4-fluorobenzonitrile
CID 166879385
2-(2,4-difluorophenyl)-4-fluorobenzonitrile
CID 172989811
2-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172915525
1,2,3,4,5-pentachloro-6-(5-fluoro-2-nitrophenyl)benzene
CID 134630100
1,2,3,4,5-pentachloro-6-(4-fluoro-2-iodophenyl)benzene
CID 134628174
4-fluoro-2-[4-(hydroxymethyl)phenyl]benzonitrile
CID 67529524
4-fluoro-2-(4-methoxyphenyl)benzonitrile
CID 67042916
4-fluoro-2-sulfanylbenzonitrile
CID 86722289
4-fluoro-2-pyridin-3-ylbenzonitrile
CID 46315558
4-chloro-2,3-difluorobenzonitrile
CID 67940983
[5-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]methanamine
CID 134631525
2-(difluoromethoxy)-4-fluorobenzonitrile
CID 59295388

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile?
The IUPAC name of 4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile (CID 134630053) is 4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile.
What is the SMILES notation for 4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile?
The canonical SMILES for 4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile is N#Cc1ccc(F)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile?
The InChIKey is JNSAOLALAVMFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3Cl5FN/c14-9-8(10(15)12(17)13(18)11(9)16)7-3-6(19)2-1-5(7)4-20/h1-3H.
What are the key properties of 4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile?
4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile has a molecular weight of 369.44 g/mol, XLogP of 6.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)benzonitrile is sourced from PubChem (CID 134630053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).