N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline

C20H15F3N2O3 — CID 126117622

IUPACN-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C20H15F3N2O3/c21-20(22,23)15-8-11-19(18(12-15)25(26)27)28-17-9-6-14(7-10-17)13-24-16-4-2-1-3-5-16/h1-12,24H,13H2
InChIKeyCEMRFTCYORDUJL-UHFFFAOYSA-N
MW388.35 g/mol
LogP6.02
Rot. Bonds6

About N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline

N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline (PubChem CID 126117622) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
PubChem CID126117622
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC NameN-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C20H15F3N2O3/c21-20(22,23)15-8-11-19(18(12-15)25(26)27)28-17-9-6-14(7-10-17)13-24-16-4-2-1-3-5-16/h1-12,24H,13H2
InChIKeyCEMRFTCYORDUJL-UHFFFAOYSA-N
XLogP6.02
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 56.02
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

3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
CID 126125432
1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 173321598
2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
CID 3944359
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217266
N-(2-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250489
2-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 578334
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
CID 170864800
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
CID 88729030
(5E)-3-benzyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17132063
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline?
The IUPAC name of N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline (CID 126117622) is N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline.
What is the SMILES notation for N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline?
The canonical SMILES for N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(CNc2ccccc2)cc1.
What is the InChIKey of N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline?
The InChIKey is CEMRFTCYORDUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c21-20(22,23)15-8-11-19(18(12-15)25(26)27)28-17-9-6-14(7-10-17)13-24-16-4-2-1-3-5-16/h1-12,24H,13H2.
What are the key properties of N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline?
N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline has a molecular weight of 388.35 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126117622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).