N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline

C15H14F2N2O2 — CID 43718677

IUPACN-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NC(C)c2ccc(F)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14F2N2O2/c1-9-3-6-14(15(7-9)19(20)21)18-10(2)12-5-4-11(16)8-13(12)17/h3-8,10,18H,1-2H3
InChIKeyGFKANDPLKBOONY-UHFFFAOYSA-N
MW292.29 g/mol
LogP4.35
Rot. Bonds4

About N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline

N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline (PubChem CID 43718677) has the molecular formula C15H14F2N2O2 and a molecular weight of 292.29 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
PubChem CID43718677
Molecular FormulaC15H14F2N2O2
Molecular Weight292.29 g/mol
Exact Mass292.10
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline
SMILESCc1ccc(NC(C)c2ccc(F)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14F2N2O2/c1-9-3-6-14(15(7-9)19(20)21)18-10(2)12-5-4-11(16)8-13(12)17/h3-8,10,18H,1-2H3
InChIKeyGFKANDPLKBOONY-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

N-[1-(2,4-difluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909458
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline
CID 43217989
N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
CID 63541846
2-chloro-N-[1-(2,4-difluorophenyl)ethyl]-5-methylaniline
CID 107631161
2-fluoro-5-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43147672
4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 43718730
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-nitroaniline
CID 82963521
2,4-difluoro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43097830
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
N-[1-(2,4-difluorophenyl)ethyl]-2,5-difluoroaniline
CID 43192585
4-fluoro-N-[1-(5-fluoro-2-pyridinyl)ethyl]-2-nitroaniline
CID 83117435

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline (CID 43718677) is N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline is Cc1ccc(NC(C)c2ccc(F)cc2F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline?
The InChIKey is GFKANDPLKBOONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O2/c1-9-3-6-14(15(7-9)19(20)21)18-10(2)12-5-4-11(16)8-13(12)17/h3-8,10,18H,1-2H3.
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline?
N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-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 N-[1-(2,4-difluorophenyl)ethyl]-4-methyl-2-nitroaniline is sourced from PubChem (CID 43718677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).