4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline

C12H14ClFN2O3 — CID 114468581

IUPAC4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
SMILESC=C(C)COCCNc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClFN2O3/c1-8(2)7-19-4-3-15-11-6-10(14)9(13)5-12(11)16(17)18/h5-6,15H,1,3-4,7H2,2H3
InChIKeyHGKRDNPXXAVQNB-UHFFFAOYSA-N
MW288.71 g/mol
LogP3.39
Rot. Bonds7

About 4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline

4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline (PubChem CID 114468581) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is 4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
PubChem CID114468581
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Name4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
SMILESC=C(C)COCCNc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClFN2O3/c1-8(2)7-19-4-3-15-11-6-10(14)9(13)5-12(11)16(17)18/h5-6,15H,1,3-4,7H2,2H3
InChIKeyHGKRDNPXXAVQNB-UHFFFAOYSA-N
XLogP3.39
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-5-[2-(2-methylprop-2-enoxy)ethylamino]-2-nitrobenzoic acid
CID 114468100
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 115698636
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
CID 114248238
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
CID 106337969
6-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridin-2-amine
CID 114156896
4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66079326
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitro-3-(trifluoromethyl)aniline
CID 115698626

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline?
The IUPAC name of 4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline (CID 114468581) is 4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline is C=C(C)COCCNc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline?
The InChIKey is HGKRDNPXXAVQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-8(2)7-19-4-3-15-11-6-10(14)9(13)5-12(11)16(17)18/h5-6,15H,1,3-4,7H2,2H3.
What are the key properties of 4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline?
4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline has a molecular weight of 288.71 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline is sourced from PubChem (CID 114468581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).