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

C21H17F3N2O3 — CID 126125432

IUPAC3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
SMILESCc1cccc(NCc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H17F3N2O3/c1-14-3-2-4-17(11-14)25-13-15-5-8-18(9-6-15)29-20-10-7-16(21(22,23)24)12-19(20)26(27)28/h2-12,25H,13H2,1H3
InChIKeyVWPNRXIETKAUGC-UHFFFAOYSA-N
MW402.37 g/mol
LogP6.33
Rot. Bonds6

About 3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline

3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline (PubChem CID 126125432) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
PubChem CID126125432
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
SMILESCc1cccc(NCc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H17F3N2O3/c1-14-3-2-4-17(11-14)25-13-15-5-8-18(9-6-15)29-20-10-7-16(21(22,23)24)12-19(20)26(27)28/h2-12,25H,13H2,1H3
InChIKeyVWPNRXIETKAUGC-UHFFFAOYSA-N
XLogP6.33
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.37
LogP ≤ 56.33
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

N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
CID 126117622
(Z)-2-cyano-N-(3-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 26476841
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
CID 170864800
1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029
butane;N-ethyl-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]aniline;phosphenous acid
CID 88729030
N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1328913
N-(4-methoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250349
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29037853
(5E)-3-[(4-methylphenyl)methyl]-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126237829
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 173321598
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline?
The IUPAC name of 3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline (CID 126125432) is 3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline.
What is the SMILES notation for 3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline?
The canonical SMILES for 3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline is Cc1cccc(NCc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline?
The InChIKey is VWPNRXIETKAUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-14-3-2-4-17(11-14)25-13-15-5-8-18(9-6-15)29-20-10-7-16(21(22,23)24)12-19(20)26(27)28/h2-12,25H,13H2,1H3.
What are the key properties of 3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline?
3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline has a molecular weight of 402.37 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline is sourced from PubChem (CID 126125432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).