3-chloro-2,6-difluorobenzonitrile

C7H2ClF2N — CID 13175231

IUPAC3-chloro-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)ccc(Cl)c1F
InChIInChI=1S/C7H2ClF2N/c8-5-1-2-6(9)4(3-11)7(5)10/h1-2H
InChIKeyQYALCKFGISNFMJ-UHFFFAOYSA-N
MW173.55 g/mol
LogP2.49
Rot. Bonds

About 3-chloro-2,6-difluorobenzonitrile

3-chloro-2,6-difluorobenzonitrile (PubChem CID 13175231) has the molecular formula C7H2ClF2N and a molecular weight of 173.55 g/mol. Its IUPAC name is 3-chloro-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name3-chloro-2,6-difluorobenzonitrile
PubChem CID13175231
Molecular FormulaC7H2ClF2N
Molecular Weight173.55 g/mol
Exact Mass172.98
IUPAC Name3-chloro-2,6-difluorobenzonitrile
SMILESN#Cc1c(F)ccc(Cl)c1F
InChIInChI=1S/C7H2ClF2N/c8-5-1-2-6(9)4(3-11)7(5)10/h1-2H
InChIKeyQYALCKFGISNFMJ-UHFFFAOYSA-N
XLogP2.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 13391
CID 13391
CID 12163
CID 12163
CID 13015
CID 13015
CID 157153
CID 157153
CID 22015754
CID 22015754
CID 73722
CID 73722
CID 81052
CID 81052
CID 89000
CID 89000
CID 69587
CID 69587
CID 121192
CID 121192
CID 215497
CID 215497
CID 59249629
CID 59249629

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,6-difluorobenzonitrile?
The IUPAC name of 3-chloro-2,6-difluorobenzonitrile (CID 13175231) is 3-chloro-2,6-difluorobenzonitrile.
What is the SMILES notation for 3-chloro-2,6-difluorobenzonitrile?
The canonical SMILES for 3-chloro-2,6-difluorobenzonitrile is N#Cc1c(F)ccc(Cl)c1F.
What is the InChIKey of 3-chloro-2,6-difluorobenzonitrile?
The InChIKey is QYALCKFGISNFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2ClF2N/c8-5-1-2-6(9)4(3-11)7(5)10/h1-2H.
What are the key properties of 3-chloro-2,6-difluorobenzonitrile?
3-chloro-2,6-difluorobenzonitrile has a molecular weight of 173.55 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,6-difluorobenzonitrile is sourced from PubChem (CID 13175231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).