4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline

C16H17FN2O2 — CID 43685274

IUPAC4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
SMILESCc1cc(C)c(CNc2ccc(F)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H17FN2O2/c1-10-6-11(2)14(12(3)7-10)9-18-15-5-4-13(17)8-16(15)19(20)21/h4-8,18H,9H2,1-3H3
InChIKeyVVHPETJLKDELDK-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.27
Rot. Bonds4

About 4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline

4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline (PubChem CID 43685274) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
PubChem CID43685274
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
SMILESCc1cc(C)c(CNc2ccc(F)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H17FN2O2/c1-10-6-11(2)14(12(3)7-10)9-18-15-5-4-13(17)8-16(15)19(20)21/h4-8,18H,9H2,1-3H3
InChIKeyVVHPETJLKDELDK-UHFFFAOYSA-N
XLogP4.27
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.27
H-Bond Donors ≤ 51
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

4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 34014238
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43685252
N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-nitroaniline
CID 104815786
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
CID 104705481
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044
N-[(4-chlorophenyl)methyl]-4-fluoro-2-nitroaniline
CID 14952976
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
CID 60966044
2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 79882230
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
4-fluoro-2-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62328916
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline?
The IUPAC name of 4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline (CID 43685274) is 4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline is Cc1cc(C)c(CNc2ccc(F)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline?
The InChIKey is VVHPETJLKDELDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-10-6-11(2)14(12(3)7-10)9-18-15-5-4-13(17)8-16(15)19(20)21/h4-8,18H,9H2,1-3H3.
What are the key properties of 4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline?
4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline has a molecular weight of 288.32 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline is sourced from PubChem (CID 43685274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).