2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol

C16H15F3N2O3 — CID 122176806

IUPAC2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N(CCO)Cc1ccccc1
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)13-6-7-14(15(10-13)21(23)24)20(8-9-22)11-12-4-2-1-3-5-12/h1-7,10,22H,8-9,11H2
InChIKeyDSEOXXXDTIMIFD-UHFFFAOYSA-N
MW340.30 g/mol
LogP3.61
Rot. Bonds6

About 2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol

2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol (PubChem CID 122176806) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol
PubChem CID122176806
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N(CCO)Cc1ccccc1
InChIInChI=1S/C16H15F3N2O3/c17-16(18,19)13-6-7-14(15(10-13)21(23)24)20(8-9-22)11-12-4-2-1-3-5-12/h1-7,10,22H,8-9,11H2
InChIKeyDSEOXXXDTIMIFD-UHFFFAOYSA-N
XLogP3.61
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 53.61
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-[benzyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 62115116
3-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 60987310
2-(N-benzyl-3-chloro-2-nitroanilino)ethanol
CID 104838976
[(2R)-2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]butyl] methanesulfonate
CID 87891543
2-[benzyl-(3-nitro-2-pyridinyl)amino]ethanol
CID 28848522
2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol
CID 62114771
2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol
CID 71845215
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
2-[(6-amino-5-nitro-2-pyridinyl)-benzylamino]ethanol
CID 79826901
2-[N-benzyl-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 113222214
N,1-bis[2-nitro-4-(trifluoromethyl)phenyl]-1-phenyl-N-propylmethanesulfonamide
CID 44523557
2-[N-(2-hydroxyethyl)-4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 61233656

Frequently Asked Questions

What is the IUPAC name of 2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol?
The IUPAC name of 2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol (CID 122176806) is 2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol.
What is the SMILES notation for 2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol?
The canonical SMILES for 2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N(CCO)Cc1ccccc1.
What is the InChIKey of 2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol?
The InChIKey is DSEOXXXDTIMIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c17-16(18,19)13-6-7-14(15(10-13)21(23)24)20(8-9-22)11-12-4-2-1-3-5-12/h1-7,10,22H,8-9,11H2.
What are the key properties of 2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol?
2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol has a molecular weight of 340.30 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol is sourced from PubChem (CID 122176806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).