N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline

C11H12F4N2O2 — CID 133279235

IUPACN-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline
SMILESCCN(CCC(F)(F)F)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12F4N2O2/c1-2-16(6-5-11(13,14)15)10-4-3-8(17(18)19)7-9(10)12/h3-4,7H,2,5-6H2,1H3
InChIKeyIREVBHRIUBZEOB-UHFFFAOYSA-N
MW280.22 g/mol
LogP3.51
Rot. Bonds5

About N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline

N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline (PubChem CID 133279235) has the molecular formula C11H12F4N2O2 and a molecular weight of 280.22 g/mol. Its IUPAC name is N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline.

Molecular Properties

Compound NameN-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline
PubChem CID133279235
Molecular FormulaC11H12F4N2O2
Molecular Weight280.22 g/mol
Exact Mass280.08
IUPAC NameN-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline
SMILESCCN(CCC(F)(F)F)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12F4N2O2/c1-2-16(6-5-11(13,14)15)10-4-3-8(17(18)19)7-9(10)12/h3-4,7H,2,5-6H2,1H3
InChIKeyIREVBHRIUBZEOB-UHFFFAOYSA-N
XLogP3.51
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643566
(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol
CID 16658947
N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900661
2-[2-(difluoromethyl)-N-ethyl-4-nitroanilino]ethanol
CID 55230998
N-ethyl-N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 91681070
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
4-N-ethyl-4-N-(2-fluoro-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79111478
2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 62722480
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
[2-[butyl(ethyl)amino]-5-nitrophenyl]methanol
CID 28963508
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline?
The IUPAC name of N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline (CID 133279235) is N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline.
What is the SMILES notation for N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline?
The canonical SMILES for N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline is CCN(CCC(F)(F)F)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline?
The InChIKey is IREVBHRIUBZEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O2/c1-2-16(6-5-11(13,14)15)10-4-3-8(17(18)19)7-9(10)12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline?
N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline has a molecular weight of 280.22 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline is sourced from PubChem (CID 133279235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).