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

C7ClF4N — CID 11615422

IUPAC3-chloro-2,4,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(F)c(Cl)c1F
InChIInChI=1S/C7ClF4N/c8-3-4(9)2(1-13)5(10)7(12)6(3)11
InChIKeySMPPDKRKAOZGQO-UHFFFAOYSA-N
MW209.53 g/mol
LogP2.77
Rot. Bonds

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

3-chloro-2,4,5,6-tetrafluorobenzonitrile (PubChem CID 11615422) has the molecular formula C7ClF4N and a molecular weight of 209.53 g/mol. Its IUPAC name is 3-chloro-2,4,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name3-chloro-2,4,5,6-tetrafluorobenzonitrile
PubChem CID11615422
Molecular FormulaC7ClF4N
Molecular Weight209.53 g/mol
Exact Mass208.97
IUPAC Name3-chloro-2,4,5,6-tetrafluorobenzonitrile
SMILESN#Cc1c(F)c(F)c(F)c(Cl)c1F
InChIInChI=1S/C7ClF4N/c8-3-4(9)2(1-13)5(10)7(12)6(3)11
InChIKeySMPPDKRKAOZGQO-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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Related Compounds

5-Chloro-2,4,6-trifluoroisophthalonitrile
CID 11948509
1,4-Benzenedicarbonitrile, 3-chloro-2,5,6-trifluoro-
CID 121220
3-Chloro-2,4,5,6-tetrafluorobenzotrifluoride
CID 2778195
3-Chloro-5-fluorobenzonitrile
CID 2734841
3-Chloro-2,6-difluorobenzonitrile
CID 13175231
Benzonitrile, 4-chloro-2,3,5,6-tetrafluoro-
CID 5231647
3,5-Dichloro-2,4,6-trifluoro-benzonitrile
CID 11593785
5-Chloro-2,3,4-trifluoro-benzonitrile
CID 13565025
3-Chloro-2,4,5-trifluorobenzonitrile
CID 13784691
2,5-Dichloro-4,6-difluorobenzene-1,3-dicarbonitrile
CID 12137594
3,5-Dichloro-2,4-difluorobenzonitrile
CID 13565026
3-Chloro-4,5-difluorobenzonitrile
CID 13643470

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4,5,6-tetrafluorobenzonitrile?
The IUPAC name of 3-chloro-2,4,5,6-tetrafluorobenzonitrile (CID 11615422) is 3-chloro-2,4,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 3-chloro-2,4,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 3-chloro-2,4,5,6-tetrafluorobenzonitrile is N#Cc1c(F)c(F)c(F)c(Cl)c1F.
What is the InChIKey of 3-chloro-2,4,5,6-tetrafluorobenzonitrile?
The InChIKey is SMPPDKRKAOZGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7ClF4N/c8-3-4(9)2(1-13)5(10)7(12)6(3)11.
What are the key properties of 3-chloro-2,4,5,6-tetrafluorobenzonitrile?
3-chloro-2,4,5,6-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 3-chloro-2,4,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 11615422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).