5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile

C14H5ClF2N4O2 — CID 89305100

IUPAC5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(Cl)c(Nc2ccc([N+](=O)[O-])cc2)c(C#N)c1F
InChIInChI=1S/C14H5ClF2N4O2/c15-11-13(17)9(5-18)12(16)10(6-19)14(11)20-7-1-3-8(4-2-7)21(22)23/h1-4,20H
InChIKeyKRGSWKNFSYUYLV-UHFFFAOYSA-N
MW334.67 g/mol
LogP4.01
Rot. Bonds3

About 5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile

5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile (PubChem CID 89305100) has the molecular formula C14H5ClF2N4O2 and a molecular weight of 334.67 g/mol. Its IUPAC name is 5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile
PubChem CID89305100
Molecular FormulaC14H5ClF2N4O2
Molecular Weight334.67 g/mol
Exact Mass334.01
IUPAC Name5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(Cl)c(Nc2ccc([N+](=O)[O-])cc2)c(C#N)c1F
InChIInChI=1S/C14H5ClF2N4O2/c15-11-13(17)9(5-18)12(16)10(6-19)14(11)20-7-1-3-8(4-2-7)21(22)23/h1-4,20H
InChIKeyKRGSWKNFSYUYLV-UHFFFAOYSA-N
XLogP4.01
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.67
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
2-(2-bromo-6-cyano-4-nitroanilino)-3,5,6-trifluorobenzene-1,4-dicarbonitrile
CID 89307541
3,4,6-trichloro-5-(2,6-dichloro-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 89305085
2-(4-nitroanilino)-1-benzothiophene-3-carbonitrile
CID 166634282
5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile
CID 83078079
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
CID 71417763
5-chloro-2,4-dinitro-N-(4-nitrophenyl)aniline
CID 70682761
4-(2-bromo-6-cyano-4-nitroanilino)-2,5,6-trichlorobenzene-1,3-dicarbonitrile
CID 89300273
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
CID 115501023
2,6-dichloro-N-(3-chloro-4-fluorophenyl)-4-nitroaniline
CID 106891417
2-chloro-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 43244756

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile (CID 89305100) is 5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile is N#Cc1c(F)c(Cl)c(Nc2ccc([N+](=O)[O-])cc2)c(C#N)c1F.
What is the InChIKey of 5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile?
The InChIKey is KRGSWKNFSYUYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5ClF2N4O2/c15-11-13(17)9(5-18)12(16)10(6-19)14(11)20-7-1-3-8(4-2-7)21(22)23/h1-4,20H.
What are the key properties of 5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile?
5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile has a molecular weight of 334.67 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-difluoro-6-(4-nitroanilino)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 89305100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).