3-fluoro-N,N,2-trimethyl-4-nitroaniline

C9H11FN2O2 — CID 130865181

IUPAC3-fluoro-N,N,2-trimethyl-4-nitroaniline
SMILESCc1c(N(C)C)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H11FN2O2/c1-6-7(11(2)3)4-5-8(9(6)10)12(13)14/h4-5H,1-3H3
InChIKeyALBBIGWILJDWLL-UHFFFAOYSA-N
MW198.20 g/mol
LogP2.11
Rot. Bonds2

About 3-fluoro-N,N,2-trimethyl-4-nitroaniline

3-fluoro-N,N,2-trimethyl-4-nitroaniline (PubChem CID 130865181) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is 3-fluoro-N,N,2-trimethyl-4-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N,N,2-trimethyl-4-nitroaniline
PubChem CID130865181
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name3-fluoro-N,N,2-trimethyl-4-nitroaniline
SMILESCc1c(N(C)C)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H11FN2O2/c1-6-7(11(2)3)4-5-8(9(6)10)12(13)14/h4-5H,1-3H3
InChIKeyALBBIGWILJDWLL-UHFFFAOYSA-N
XLogP2.11
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoro-N,N-dimethyl-3-nitroaniline
CID 131699647
3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
2-fluoro-6-methyl-3-nitrobenzenethiol
CID 130982536
N-(3,4-difluoro-2-methyl-5-nitrophenyl)-N-methylacetamide
CID 164532233
2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
CID 134620279
2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
CID 134620278
N-ethyl-2,6-difluoro-N-methyl-3-nitroaniline
CID 134441637
N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
CID 21137771
N-(2,6-difluoro-3-nitrophenyl)-N-methylacetamide
CID 134413313
2-fluoro-3-methyl-4-nitrobenzoic acid
CID 122405032
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N,2-trimethyl-4-nitroaniline?
The IUPAC name of 3-fluoro-N,N,2-trimethyl-4-nitroaniline (CID 130865181) is 3-fluoro-N,N,2-trimethyl-4-nitroaniline.
What is the SMILES notation for 3-fluoro-N,N,2-trimethyl-4-nitroaniline?
The canonical SMILES for 3-fluoro-N,N,2-trimethyl-4-nitroaniline is Cc1c(N(C)C)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 3-fluoro-N,N,2-trimethyl-4-nitroaniline?
The InChIKey is ALBBIGWILJDWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-6-7(11(2)3)4-5-8(9(6)10)12(13)14/h4-5H,1-3H3.
What are the key properties of 3-fluoro-N,N,2-trimethyl-4-nitroaniline?
3-fluoro-N,N,2-trimethyl-4-nitroaniline has a molecular weight of 198.20 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,N,2-trimethyl-4-nitroaniline is sourced from PubChem (CID 130865181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).