2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline

C10H10ClF3N2O2 — CID 60891005

IUPAC2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
SMILESCN(CC(F)(F)F)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C10H10ClF3N2O2/c1-15(6-10(12,13)14)9-3-2-8(16(17)18)4-7(9)5-11/h2-4H,5-6H2,1H3
InChIKeyCZWGTTWMHMTRRL-UHFFFAOYSA-N
MW282.65 g/mol
LogP3.33
Rot. Bonds4

About 2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline

2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 60891005) has the molecular formula C10H10ClF3N2O2 and a molecular weight of 282.65 g/mol. Its IUPAC name is 2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
PubChem CID60891005
Molecular FormulaC10H10ClF3N2O2
Molecular Weight282.65 g/mol
Exact Mass282.04
IUPAC Name2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline
SMILESCN(CC(F)(F)F)c1ccc([N+](=O)[O-])cc1CCl
InChIInChI=1S/C10H10ClF3N2O2/c1-15(6-10(12,13)14)9-3-2-8(16(17)18)4-7(9)5-11/h2-4H,5-6H2,1H3
InChIKeyCZWGTTWMHMTRRL-UHFFFAOYSA-N
XLogP3.33
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 53.33
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': 'alkyl_halide', '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

2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 63967062
2-(chloromethyl)-N,N-diethyl-4-nitroaniline
CID 28964274
2-(chloromethyl)-N-[(3-fluorophenyl)methyl]-N-methyl-4-nitroaniline
CID 28964494
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
N,N-dibutyl-2-(chloromethyl)-4-nitroaniline
CID 28983405
1-chloro-4-nitro-2-(3,3,3-trifluoropropoxymethyl)benzene
CID 82956634
N-(2-ethyl-4-nitrophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 91681069
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
2-[2-[ethyl(methyl)amino]-5-nitrophenyl]acetaldehyde
CID 143412707
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline (CID 60891005) is 2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline is CN(CC(F)(F)F)c1ccc([N+](=O)[O-])cc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is CZWGTTWMHMTRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O2/c1-15(6-10(12,13)14)9-3-2-8(16(17)18)4-7(9)5-11/h2-4H,5-6H2,1H3.
What are the key properties of 2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline?
2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 282.65 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 60891005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).