N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline

C15H15FN2O2 — CID 62911771

IUPACN-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NCCc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O2/c1-11-5-6-14(10-15(11)18(19)20)17-8-7-12-3-2-4-13(16)9-12/h2-6,9-10,17H,7-8H2,1H3
InChIKeyWZYDSQXBLNDWAN-UHFFFAOYSA-N
MW274.30 g/mol
LogP3.70
Rot. Bonds5

About N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline

N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline (PubChem CID 62911771) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
PubChem CID62911771
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NCCc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O2/c1-11-5-6-14(10-15(11)18(19)20)17-8-7-12-3-2-4-13(16)9-12/h2-6,9-10,17H,7-8H2,1H3
InChIKeyWZYDSQXBLNDWAN-UHFFFAOYSA-N
XLogP3.70
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.70
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-[2-(3-fluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
CID 81138476
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 46406821
2-(3-fluorophenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079539
N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133400838
N-[1-(3-fluorophenyl)propyl]-4-methyl-3-nitroaniline
CID 114871280
N-[(3,4-difluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425317
3-bromo-N-[(3-fluorophenyl)methyl]-4-nitroaniline
CID 82861306
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 63536591
N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide
CID 99842112
4-methyl-3-nitro-N-pent-3-ynylaniline
CID 116644459

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline (CID 62911771) is N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline is Cc1ccc(NCCc2cccc(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline?
The InChIKey is WZYDSQXBLNDWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-11-5-6-14(10-15(11)18(19)20)17-8-7-12-3-2-4-13(16)9-12/h2-6,9-10,17H,7-8H2,1H3.
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline?
N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline has a molecular weight of 274.30 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline is sourced from PubChem (CID 62911771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).