3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline

C15H14F2N2O2 — CID 115507838

IUPAC3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
SMILESCc1ccccc1C(C)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C15H14F2N2O2/c1-9-5-3-4-6-12(9)10(2)18-14-8-11(16)7-13(17)15(14)19(20)21/h3-8,10,18H,1-2H3
InChIKeyOEZUEAMCTFAMQY-UHFFFAOYSA-N
MW292.29 g/mol
LogP4.35
Rot. Bonds4

About 3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline

3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline (PubChem CID 115507838) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
PubChem CID115507838
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC Name3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
SMILESCc1ccccc1C(C)Nc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C15H14F2N2O2/c1-9-5-3-4-6-12(9)10(2)18-14-8-11(16)7-13(17)15(14)19(20)21/h3-8,10,18H,1-2H3
InChIKeyOEZUEAMCTFAMQY-UHFFFAOYSA-N
XLogP4.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.35
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

5-fluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline
CID 62377990
2-N-(3,5-difluoro-2-nitrophenyl)propane-1,2-diamine
CID 115509740
2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline
CID 43717785
N-(3,5-difluoro-2-nitrophenyl)-2,5-dimethylpyrrol-1-amine
CID 115508009
3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 115507985
2-fluoro-5-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43147672
3,5-difluoro-2-nitro-N-pent-4-en-2-ylaniline
CID 113466654
(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 115508014
N-(1-ethoxypropan-2-yl)-3,5-difluoro-2-nitroaniline
CID 113325521
3,5-difluoro-2-nitro-N-octan-2-ylaniline
CID 115507826
3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80802207
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
CID 115507851

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline?
The IUPAC name of 3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline (CID 115507838) is 3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline is Cc1ccccc1C(C)Nc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline?
The InChIKey is OEZUEAMCTFAMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-9-5-3-4-6-12(9)10(2)18-14-8-11(16)7-13(17)15(14)19(20)21/h3-8,10,18H,1-2H3.
What are the key properties of 3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline?
3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline has a molecular weight of 292.29 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[1-(2-methylphenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 115507838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).