N,N-difluoro-3-methyl-2,4,6-trinitroaniline

C7H4F2N4O6 — CID 134935424

IUPACN,N-difluoro-3-methyl-2,4,6-trinitroaniline
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C7H4F2N4O6/c1-3-4(11(14)15)2-5(12(16)17)7(10(8)9)6(3)13(18)19/h2H,1H3
InChIKeyCZKMJILJRTXKNJ-UHFFFAOYSA-N
MW278.13 g/mol
LogP2.30
Rot. Bonds4

About N,N-difluoro-3-methyl-2,4,6-trinitroaniline

N,N-difluoro-3-methyl-2,4,6-trinitroaniline (PubChem CID 134935424) has the molecular formula C7H4F2N4O6 and a molecular weight of 278.13 g/mol. Its IUPAC name is N,N-difluoro-3-methyl-2,4,6-trinitroaniline.

Molecular Properties

Compound NameN,N-difluoro-3-methyl-2,4,6-trinitroaniline
PubChem CID134935424
Molecular FormulaC7H4F2N4O6
Molecular Weight278.13 g/mol
Exact Mass278.01
IUPAC NameN,N-difluoro-3-methyl-2,4,6-trinitroaniline
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C7H4F2N4O6/c1-3-4(11(14)15)2-5(12(16)17)7(10(8)9)6(3)13(18)19/h2H,1H3
InChIKeyCZKMJILJRTXKNJ-UHFFFAOYSA-N
XLogP2.30
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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

N,N,3-trifluoro-4-methyl-2,6-dinitroaniline
CID 23223533
N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
CID 12767683
2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
CID 14438868
2-methyl-1,3,5-trinitrobenzene
CID 87172748
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998
4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131861051
4-methyl-3,5-dinitroaniline
CID 29574
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
N-methyl-N-[3-methyl-2,6-dinitro-4-(trifluoromethyl)phenyl]-1,3-dioxolan-2-amine
CID 88738949
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline
CID 20563849

Frequently Asked Questions

What is the IUPAC name of N,N-difluoro-3-methyl-2,4,6-trinitroaniline?
The IUPAC name of N,N-difluoro-3-methyl-2,4,6-trinitroaniline (CID 134935424) is N,N-difluoro-3-methyl-2,4,6-trinitroaniline.
What is the SMILES notation for N,N-difluoro-3-methyl-2,4,6-trinitroaniline?
The canonical SMILES for N,N-difluoro-3-methyl-2,4,6-trinitroaniline is Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(N(F)F)c1[N+](=O)[O-].
What is the InChIKey of N,N-difluoro-3-methyl-2,4,6-trinitroaniline?
The InChIKey is CZKMJILJRTXKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F2N4O6/c1-3-4(11(14)15)2-5(12(16)17)7(10(8)9)6(3)13(18)19/h2H,1H3.
What are the key properties of N,N-difluoro-3-methyl-2,4,6-trinitroaniline?
N,N-difluoro-3-methyl-2,4,6-trinitroaniline has a molecular weight of 278.13 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-difluoro-3-methyl-2,4,6-trinitroaniline is sourced from PubChem (CID 134935424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).