2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline

C16H16F3N3O3 — CID 23291462

IUPAC2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline
SMILESNc1c(OCCNCc2ccc(C(F)(F)F)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)12-6-4-11(5-7-12)10-21-8-9-25-14-3-1-2-13(15(14)20)22(23)24/h1-7,21H,8-10,20H2
InChIKeyRQESFELEOBAQIB-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.36
Rot. Bonds7

About 2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline

2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline (PubChem CID 23291462) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline.

Molecular Properties

Compound Name2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline
PubChem CID23291462
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline
SMILESNc1c(OCCNCc2ccc(C(F)(F)F)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H16F3N3O3/c17-16(18,19)12-6-4-11(5-7-12)10-21-8-9-25-14-3-1-2-13(15(14)20)22(23)24/h1-7,21H,8-10,20H2
InChIKeyRQESFELEOBAQIB-UHFFFAOYSA-N
XLogP3.36
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-chloro-2-[2-[(4-chlorophenyl)methylamino]ethoxy]-6-nitroaniline
CID 23291456
2-[2-(benzylamino)ethoxy]-N-methyl-6-nitroaniline
CID 18691469
N-benzyl-2-(2-nitrophenoxy)ethanamine;oxalic acid
CID 2935371
1-nitro-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 18551352
N-benzyl-2-[2-(trifluoromethyl)phenoxy]ethanamine
CID 62571624
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
1-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 594666
2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60702149
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
2-nitro-6-(2,2,2-trifluoroethyl)aniline
CID 121415761
N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 63827170
2-[2-[(2-nitrophenyl)methylamino]ethoxy]benzoic acid
CID 71156702

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline?
The IUPAC name of 2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline (CID 23291462) is 2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline.
What is the SMILES notation for 2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline?
The canonical SMILES for 2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline is Nc1c(OCCNCc2ccc(C(F)(F)F)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline?
The InChIKey is RQESFELEOBAQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c17-16(18,19)12-6-4-11(5-7-12)10-21-8-9-25-14-3-1-2-13(15(14)20)22(23)24/h1-7,21H,8-10,20H2.
What are the key properties of 2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline?
2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline has a molecular weight of 355.32 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethoxy]aniline is sourced from PubChem (CID 23291462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).