1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine

C16H14F6N2O2 — CID 89097762

IUPAC1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine
SMILESC=C(/C=C(\N=C(/C)Cc1ccc([N+](=O)[O-])c(C)c1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H14F6N2O2/c1-9-6-12(4-5-13(9)24(25)26)8-11(3)23-14(16(20,21)22)7-10(2)15(17,18)19/h4-7H,2,8H2,1,3H3/b14-7-,23-11+
InChIKeyRXGKFBULNJSYLK-UZANHDLSSA-N
MW380.29 g/mol
LogP5.47
Rot. Bonds5

About 1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine

1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine (PubChem CID 89097762) has the molecular formula C16H14F6N2O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine
PubChem CID89097762
Molecular FormulaC16H14F6N2O2
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC Name1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine
SMILESC=C(/C=C(\N=C(/C)Cc1ccc([N+](=O)[O-])c(C)c1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H14F6N2O2/c1-9-6-12(4-5-13(9)24(25)26)8-11(3)23-14(16(20,21)22)7-10(2)15(17,18)19/h4-7H,2,8H2,1,3H3/b14-7-,23-11+
InChIKeyRXGKFBULNJSYLK-UZANHDLSSA-N
XLogP5.47
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.29
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine (CID 89097762) is 1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine is C=C(/C=C(\N=C(/C)Cc1ccc([N+](=O)[O-])c(C)c1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine?
The InChIKey is RXGKFBULNJSYLK-UZANHDLSSA-N. The full InChI is InChI=1S/C16H14F6N2O2/c1-9-6-12(4-5-13(9)24(25)26)8-11(3)23-14(16(20,21)22)7-10(2)15(17,18)19/h4-7H,2,8H2,1,3H3/b14-7-,23-11+.
What are the key properties of 1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine?
1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine has a molecular weight of 380.29 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)-N-[(2Z)-1,1,1-trifluoro-4-(trifluoromethyl)penta-2,4-dien-2-yl]propan-2-imine is sourced from PubChem (CID 89097762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).