2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol

C11H13F3N2O3 — CID 107484511

IUPAC2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
SMILESCc1cc(N(CCO)CC(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13F3N2O3/c1-8-4-9(6-10(5-8)16(18)19)15(2-3-17)7-11(12,13)14/h4-6,17H,2-3,7H2,1H3
InChIKeyXYAMHCFYAGDOOF-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.26
Rot. Bonds5

About 2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol

2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol (PubChem CID 107484511) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
PubChem CID107484511
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
SMILESCc1cc(N(CCO)CC(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13F3N2O3/c1-8-4-9(6-10(5-8)16(18)19)15(2-3-17)7-11(12,13)14/h4-6,17H,2-3,7H2,1H3
InChIKeyXYAMHCFYAGDOOF-UHFFFAOYSA-N
XLogP2.26
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
CID 112648632
2-[2-amino-4-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478310
2-(N-tert-butyl-3-methyl-5-nitroanilino)acetic acid
CID 112648661
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile
CID 107479609
2-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484493
2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol
CID 107495054
ethyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649677
methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649682
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 103857285
3-fluoro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 80753032
2-[N-(2,2-difluoroethyl)-3-ethoxy-5-nitroanilino]ethanol
CID 107484162
2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol
CID 62114771

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol?
The IUPAC name of 2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol (CID 107484511) is 2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol.
What is the SMILES notation for 2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol?
The canonical SMILES for 2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol is Cc1cc(N(CCO)CC(F)(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol?
The InChIKey is XYAMHCFYAGDOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-8-4-9(6-10(5-8)16(18)19)15(2-3-17)7-11(12,13)14/h4-6,17H,2-3,7H2,1H3.
What are the key properties of 2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol?
2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol has a molecular weight of 278.23 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol is sourced from PubChem (CID 107484511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).