N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline

C15H14ClFN2O2 — CID 43785537

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NC(C)c2ccc(F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClFN2O2/c1-9-3-5-12(8-15(9)19(20)21)18-10(2)13-6-4-11(17)7-14(13)16/h3-8,10,18H,1-2H3
InChIKeyBZBSOPRVYYOSNY-UHFFFAOYSA-N
MW308.74 g/mol
LogP4.87
Rot. Bonds4

About N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline

N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline (PubChem CID 43785537) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
PubChem CID43785537
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NC(C)c2ccc(F)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClFN2O2/c1-9-3-5-12(8-15(9)19(20)21)18-10(2)13-6-4-11(17)7-14(13)16/h3-8,10,18H,1-2H3
InChIKeyBZBSOPRVYYOSNY-UHFFFAOYSA-N
XLogP4.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 54.87
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-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-nitroaniline
CID 43785747
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
2-[1-(4-chloro-3-nitroanilino)ethyl]-5-fluorophenol
CID 63066576
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-methylphenol
CID 107701003
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-4-nitroaniline
CID 82865314
N-[1-(4-bromo-2-chlorophenyl)ethyl]-4-chloro-3-nitroaniline
CID 82774955
2-chloro-4-fluoro-N-(4-methyl-3-nitrophenyl)benzamide
CID 26576304
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
N-[1-(4-bromo-2-chlorophenyl)ethyl]-5-fluoro-2-nitroaniline
CID 82775391
4-[1-(2-chloro-4-fluorophenyl)ethylamino]phenol
CID 43790400
N-[1-(2-chloro-4-fluorophenyl)ethyl]naphthalen-2-amine
CID 43780295
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318208

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline (CID 43785537) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline is Cc1ccc(NC(C)c2ccc(F)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline?
The InChIKey is BZBSOPRVYYOSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-9-3-5-12(8-15(9)19(20)21)18-10(2)13-6-4-11(17)7-14(13)16/h3-8,10,18H,1-2H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline has a molecular weight of 308.74 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline is sourced from PubChem (CID 43785537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).