[[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate

C21H22F3NO2 — CID 154134609

IUPAC[[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate
SMILESCCCCCCC(=O)ON=C(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO2/c1-2-3-4-8-11-19(26)27-25-20(16-9-6-5-7-10-16)17-12-14-18(15-13-17)21(22,23)24/h5-7,9-10,12-15H,2-4,8,11H2,1H3
InChIKeyZEEZGIOTFACHTE-UHFFFAOYSA-N
MW377.41 g/mol
LogP5.97
Rot. Bonds8

About [[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate

[[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate (PubChem CID 154134609) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is [[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate.

Molecular Properties

Compound Name[[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate
PubChem CID154134609
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name[[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate
SMILESCCCCCCC(=O)ON=C(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO2/c1-2-3-4-8-11-19(26)27-25-20(16-9-6-5-7-10-16)17-12-14-18(15-13-17)21(22,23)24/h5-7,9-10,12-15H,2-4,8,11H2,1H3
InChIKeyZEEZGIOTFACHTE-UHFFFAOYSA-N
XLogP5.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one
CID 162351580
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469
N-methyl-1-[4-(trifluoromethyl)phenyl]heptan-1-imine
CID 155275361
alumanyl octadecanoate;benzoic acid
CID 174060055
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
octanoyl benzoate
CID 15556056
(benzhydrylideneamino) 3-phenylpropanoate
CID 91344070
hexadecanoyl benzoate
CID 57040691
trityl hexadecanoate
CID 142645574
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of [[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate?
The IUPAC name of [[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate (CID 154134609) is [[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate.
What is the SMILES notation for [[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate?
The canonical SMILES for [[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate is CCCCCCC(=O)ON=C(c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate?
The InChIKey is ZEEZGIOTFACHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-2-3-4-8-11-19(26)27-25-20(16-9-6-5-7-10-16)17-12-14-18(15-13-17)21(22,23)24/h5-7,9-10,12-15H,2-4,8,11H2,1H3.
What are the key properties of [[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate?
[[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate has a molecular weight of 377.41 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate is sourced from PubChem (CID 154134609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).