6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile

C12ClF2N5 — CID 15663969

IUPAC6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile
SMILESN#Cc1c(C#N)c(C#N)c(C(F)(F)Cl)c(C#N)c1C#N
InChIInChI=1S/C12ClF2N5/c13-12(14,15)11-9(4-19)7(2-17)6(1-16)8(3-18)10(11)5-20
InChIKeySFEGRVHMBPBPGE-UHFFFAOYSA-N
MW287.62 g/mol
LogP2.33
Rot. Bonds1

About 6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile

6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile (PubChem CID 15663969) has the molecular formula C12ClF2N5 and a molecular weight of 287.62 g/mol. Its IUPAC name is 6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile.

Molecular Properties

Compound Name6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile
PubChem CID15663969
Molecular FormulaC12ClF2N5
Molecular Weight287.62 g/mol
Exact Mass286.98
IUPAC Name6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile
SMILESN#Cc1c(C#N)c(C#N)c(C(F)(F)Cl)c(C#N)c1C#N
InChIInChI=1S/C12ClF2N5/c13-12(14,15)11-9(4-19)7(2-17)6(1-16)8(3-18)10(11)5-20
InChIKeySFEGRVHMBPBPGE-UHFFFAOYSA-N
XLogP2.33
TPSA118.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.62
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,6-Difluoro-4,5-bis[1-(trifluoromethyl)-1,2,2,2-tetrafluoroethyl]phthalonitrile
CID 11420635
1,2,3,4,5,6-Benzenehexacarbonitrile
CID 12902195
Perfluoro 6-isopropyl-2,4,5-trimethyl-benzenecarbonitrile
CID 139067327
2,4,6-Tris(trifluoromethyl)benzene-1,3,5-tricarbonitrile
CID 21731574
2,4,5-Trifluoro-6-methylbenzene-1,3-dicarbonitrile
CID 10198061
2,5-Difluoro-4,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
CID 10236504
3,6-Difluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-5-(1,1,2,2,2-pentafluoroethyl)benzene-1,2-dicarbonitrile
CID 12127509
4,5-Difluoro-3,6-bis[1-fluoro-1-(trifluoromethyl)-2,2,2-trifluoroethyl]-1,2-benzenedicarbonitrile
CID 12127510
4-Fluoro-3,5,6-tris[1-fluoro-1-(trifluoromethyl)-2,2,2-trifluoroethyl]-1,2-benzenedicarbonitrile
CID 12127511
3,6-Difluorobenzene-1,2,4,5-tetracarbonitrile
CID 12286298
2,3,5-Trifluoro-6-methylbenzene-1,4-dicarbonitrile
CID 13582165
Benzenepentacarbonitrile, (trifluoromethyl)-
CID 15663966

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile?
The IUPAC name of 6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile (CID 15663969) is 6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile.
What is the SMILES notation for 6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile?
The canonical SMILES for 6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile is N#Cc1c(C#N)c(C#N)c(C(F)(F)Cl)c(C#N)c1C#N.
What is the InChIKey of 6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile?
The InChIKey is SFEGRVHMBPBPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12ClF2N5/c13-12(14,15)11-9(4-19)7(2-17)6(1-16)8(3-18)10(11)5-20.
What are the key properties of 6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile?
6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile has a molecular weight of 287.62 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(difluoro)methyl]benzene-1,2,3,4,5-pentacarbonitrile is sourced from PubChem (CID 15663969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).