2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene

C14H8ClF2N3O6 — CID 161472534

IUPAC2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene
SMILESCc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Cc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H8ClF2N3O6/c1-6-8(12(19(23)24)5-13(14(6)15)20(25)26)4-9-10(16)2-7(18(21)22)3-11(9)17/h2-3,5H,4H2,1H3
InChIKeyWWEVFMUJKMLZFQ-UHFFFAOYSA-N
MW387.68 g/mol
LogP4.24
Rot. Bonds5

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

2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene (PubChem CID 161472534) has the molecular formula C14H8ClF2N3O6 and a molecular weight of 387.68 g/mol. Its IUPAC name is 2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene.

Molecular Properties

Compound Name2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene
PubChem CID161472534
Molecular FormulaC14H8ClF2N3O6
Molecular Weight387.68 g/mol
Exact Mass387.01
IUPAC Name2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene
SMILESCc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Cc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H8ClF2N3O6/c1-6-8(12(19(23)24)5-13(14(6)15)20(25)26)4-9-10(16)2-7(18(21)22)3-11(9)17/h2-3,5H,4H2,1H3
InChIKeyWWEVFMUJKMLZFQ-UHFFFAOYSA-N
XLogP4.24
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.68
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015
2,3,5-trichloro-6-[(2,6-difluoro-4-nitrophenyl)methyl]-4-isocyanobenzonitrile
CID 157453768
2-methyl-1,3,5-trinitrobenzene
CID 87172748
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
2-chloro-5-methylsulfanyl-1,3-dinitrobenzene
CID 21442507
1,3,5-trifluoro-2-[(2-methyl-5-nitrophenyl)methyl]benzene
CID 805598
1-(2-chloro-3-fluoro-5-nitrophenyl)hexane-1,4-dione
CID 152935062
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene?
The IUPAC name of 2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene (CID 161472534) is 2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene.
What is the SMILES notation for 2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene?
The canonical SMILES for 2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene is Cc1c(Cl)c([N+](=O)[O-])cc([N+](=O)[O-])c1Cc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene?
The InChIKey is WWEVFMUJKMLZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2N3O6/c1-6-8(12(19(23)24)5-13(14(6)15)20(25)26)4-9-10(16)2-7(18(21)22)3-11(9)17/h2-3,5H,4H2,1H3.
What are the key properties of 2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene?
2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene has a molecular weight of 387.68 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,6-difluoro-4-nitrophenyl)methyl]-3-methyl-1,5-dinitrobenzene is sourced from PubChem (CID 161472534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).