2-chloro-3,4,5,6-tetrafluorobenzonitrile

C7ClF4N — CID 25067355

IUPAC2-chloro-3,4,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(F)c(F)c1Cl
InChIInChI=1S/C7ClF4N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
InChIKeyDHLZPRHUUULMTP-UHFFFAOYSA-N
MW209.53 g/mol
LogP2.77
Rot. Bonds

About 2-chloro-3,4,5,6-tetrafluorobenzonitrile

2-chloro-3,4,5,6-tetrafluorobenzonitrile (PubChem CID 25067355) has the molecular formula C7ClF4N and a molecular weight of 209.53 g/mol. Its IUPAC name is 2-chloro-3,4,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name2-chloro-3,4,5,6-tetrafluorobenzonitrile
PubChem CID25067355
Molecular FormulaC7ClF4N
Molecular Weight209.53 g/mol
Exact Mass208.97
IUPAC Name2-chloro-3,4,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(F)c(F)c1Cl
InChIInChI=1S/C7ClF4N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
InChIKeyDHLZPRHUUULMTP-UHFFFAOYSA-N
XLogP2.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.53
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4,5,6-tetrafluorobenzonitrile?
The IUPAC name of 2-chloro-3,4,5,6-tetrafluorobenzonitrile (CID 25067355) is 2-chloro-3,4,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 2-chloro-3,4,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 2-chloro-3,4,5,6-tetrafluorobenzonitrile is N#Cc1c(F)c(F)c(F)c(F)c1Cl.
What is the InChIKey of 2-chloro-3,4,5,6-tetrafluorobenzonitrile?
The InChIKey is DHLZPRHUUULMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7ClF4N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10.
What are the key properties of 2-chloro-3,4,5,6-tetrafluorobenzonitrile?
2-chloro-3,4,5,6-tetrafluorobenzonitrile has a molecular weight of 209.53 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 25067355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).