3,5-dichloro-2,4,6-trifluorobenzonitrile

C7Cl2F3N — CID 11593785

IUPAC3,5-dichloro-2,4,6-trifluorobenzonitrile
SMILESN#Cc1c(F)c(Cl)c(F)c(Cl)c1F
InChIInChI=1S/C7Cl2F3N/c8-3-5(10)2(1-13)6(11)4(9)7(3)12
InChIKeyCARZIMSIYVZQDB-UHFFFAOYSA-N
MW225.98 g/mol
LogP3.28
Rot. Bonds

About 3,5-dichloro-2,4,6-trifluorobenzonitrile

3,5-dichloro-2,4,6-trifluorobenzonitrile (PubChem CID 11593785) has the molecular formula C7Cl2F3N and a molecular weight of 225.98 g/mol. Its IUPAC name is 3,5-dichloro-2,4,6-trifluorobenzonitrile.

Molecular Properties

Compound Name3,5-dichloro-2,4,6-trifluorobenzonitrile
PubChem CID11593785
Molecular FormulaC7Cl2F3N
Molecular Weight225.98 g/mol
Exact Mass224.94
IUPAC Name3,5-dichloro-2,4,6-trifluorobenzonitrile
SMILESN#Cc1c(F)c(Cl)c(F)c(Cl)c1F
InChIInChI=1S/C7Cl2F3N/c8-3-5(10)2(1-13)6(11)4(9)7(3)12
InChIKeyCARZIMSIYVZQDB-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.98
LogP ≤ 53.28
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

5-Chloro-2,4,6-trifluoroisophthalonitrile
CID 11948509
1,4-Benzenedicarbonitrile, 3-chloro-2,5,6-trifluoro-
CID 121220
3-Chloro-2,6-difluorobenzonitrile
CID 13175231
3,5-Dichloro-2,4,6-trifluorobenzotrifluoride
CID 2782510
3,5-Dichloro-2-fluorobenzonitrile
CID 19850489
Benzonitrile, 4-chloro-2,3,5,6-tetrafluoro-
CID 5231647
5-Chloro-2,3,4-trifluoro-benzonitrile
CID 13565025
3-Chloro-2,4,5-trifluorobenzonitrile
CID 13784691
3-Chloro-2,4,5,6-tetrafluorobenzonitrile
CID 11615422
2,5-Dichloro-4,6-difluorobenzene-1,3-dicarbonitrile
CID 12137594
3,5-Dichloro-2,4-difluorobenzonitrile
CID 13565026
3,5-Dichloro-4-fluorobenzonitrile
CID 13643469

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2,4,6-trifluorobenzonitrile?
The IUPAC name of 3,5-dichloro-2,4,6-trifluorobenzonitrile (CID 11593785) is 3,5-dichloro-2,4,6-trifluorobenzonitrile.
What is the SMILES notation for 3,5-dichloro-2,4,6-trifluorobenzonitrile?
The canonical SMILES for 3,5-dichloro-2,4,6-trifluorobenzonitrile is N#Cc1c(F)c(Cl)c(F)c(Cl)c1F.
What is the InChIKey of 3,5-dichloro-2,4,6-trifluorobenzonitrile?
The InChIKey is CARZIMSIYVZQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7Cl2F3N/c8-3-5(10)2(1-13)6(11)4(9)7(3)12.
What are the key properties of 3,5-dichloro-2,4,6-trifluorobenzonitrile?
3,5-dichloro-2,4,6-trifluorobenzonitrile has a molecular weight of 225.98 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2,4,6-trifluorobenzonitrile is sourced from PubChem (CID 11593785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).