N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C19H21F3N4O3 — CID 126094001

IUPACN-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCN(CC)c1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H21F3N4O3/c1-4-25(5-2)15-8-6-13(18(11-15)29-3)12-23-24-16-9-7-14(19(20,21)22)10-17(16)26(27)28/h6-12,24H,4-5H2,1-3H3/b23-12-
InChIKeyJGDAXZAYIIRSLZ-FMCGGJTJSA-N
MW410.40 g/mol
LogP4.91
Rot. Bonds8

About N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126094001) has the molecular formula C19H21F3N4O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126094001
Molecular FormulaC19H21F3N4O3
Molecular Weight410.40 g/mol
Exact Mass410.16
IUPAC NameN-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCN(CC)c1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H21F3N4O3/c1-4-25(5-2)15-8-6-13(18(11-15)29-3)12-23-24-16-9-7-14(19(20,21)22)10-17(16)26(27)28/h6-12,24H,4-5H2,1-3H3/b23-12-
InChIKeyJGDAXZAYIIRSLZ-FMCGGJTJSA-N
XLogP4.91
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126094001) is N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is CCN(CC)c1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is JGDAXZAYIIRSLZ-FMCGGJTJSA-N. The full InChI is InChI=1S/C19H21F3N4O3/c1-4-25(5-2)15-8-6-13(18(11-15)29-3)12-23-24-16-9-7-14(19(20,21)22)10-17(16)26(27)28/h6-12,24H,4-5H2,1-3H3/b23-12-.
What are the key properties of N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 410.40 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126094001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).