(4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline

C18H13F3N2O2 — CID 70616955

IUPAC(4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline
SMILESCN1C=C/C(=C\c2ccc([N+](=O)[O-])cc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C18H13F3N2O2/c1-22-9-8-12(15-4-2-3-5-17(15)22)10-13-6-7-14(23(24)25)11-16(13)18(19,20)21/h2-11H,1H3/b12-10+
InChIKeyQWBZQSNOXVOWOA-ZRDIBKRKSA-N
MW346.31 g/mol
LogP5.12
Rot. Bonds2

About (4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline

(4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline (PubChem CID 70616955) has the molecular formula C18H13F3N2O2 and a molecular weight of 346.31 g/mol. Its IUPAC name is (4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline.

Molecular Properties

Compound Name(4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline
PubChem CID70616955
Molecular FormulaC18H13F3N2O2
Molecular Weight346.31 g/mol
Exact Mass346.09
IUPAC Name(4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline
SMILESCN1C=C/C(=C\c2ccc([N+](=O)[O-])cc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C18H13F3N2O2/c1-22-9-8-12(15-4-2-3-5-17(15)22)10-13-6-7-14(23(24)25)11-16(13)18(19,20)21/h2-11H,1H3/b12-10+
InChIKeyQWBZQSNOXVOWOA-ZRDIBKRKSA-N
XLogP5.12
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.31
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
3-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]pentane-2,4-dione
CID 59603023
[(4Z)-4-[(2,4-dinitrophenyl)methylidene]-1-ethylquinolin-6-yl]-phenylmethanone
CID 88803082
7-nitro-2-[2-(trifluoromethyl)phenyl]quinoline
CID 146306890
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan
CID 10551341
(2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile
CID 2324899
1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 169099644
5-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 79993039
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-nitro-2-(trifluoromethyl)aniline
CID 6161598
1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
CID 119018937
ethane;1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 145278846

Frequently Asked Questions

What is the IUPAC name of (4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline?
The IUPAC name of (4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline (CID 70616955) is (4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline.
What is the SMILES notation for (4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline?
The canonical SMILES for (4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline is CN1C=C/C(=C\c2ccc([N+](=O)[O-])cc2C(F)(F)F)c2ccccc21.
What is the InChIKey of (4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline?
The InChIKey is QWBZQSNOXVOWOA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H13F3N2O2/c1-22-9-8-12(15-4-2-3-5-17(15)22)10-13-6-7-14(23(24)25)11-16(13)18(19,20)21/h2-11H,1H3/b12-10+.
What are the key properties of (4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline?
(4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline has a molecular weight of 346.31 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-methyl-4-[[4-nitro-2-(trifluoromethyl)phenyl]methylidene]quinoline is sourced from PubChem (CID 70616955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).