(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde

C14H13F3O2 — CID 87544242

IUPAC(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde
SMILESCC1(C)C/C(=C\C=O)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C14H13F3O2/c1-13(2)8-9(5-6-18)11-4-3-10(14(15,16)17)7-12(11)19-13/h3-7H,8H2,1-2H3/b9-5+
InChIKeyOIIQSDYFOIILKZ-WEVVVXLNSA-N
MW270.25 g/mol
LogP3.85
Rot. Bonds1

About (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde

(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde (PubChem CID 87544242) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde
PubChem CID87544242
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde
SMILESCC1(C)C/C(=C\C=O)c2ccc(C(F)(F)F)cc2O1
InChIInChI=1S/C14H13F3O2/c1-13(2)8-9(5-6-18)11-4-3-10(14(15,16)17)7-12(11)19-13/h3-7H,8H2,1-2H3/b9-5+
InChIKeyOIIQSDYFOIILKZ-WEVVVXLNSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]ethyl] acetate
CID 68703865
2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)acetamide
CID 72541225
(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-(8-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 44628583
2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[3-(4-hydroxybutyl)-2-oxo-1,4-dihydroquinazolin-7-yl]acetamide
CID 72541291
2-[[2,2-dimethyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-3H-chromen-7-yl]peroxy]-N,N-dimethylethanamine
CID 88799490
1'-methyl-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760143
[2,2-dimethyl-6-(trifluoromethyl)-3H-1-benzofuran-4-yl]boronic acid
CID 54243682
2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid
CID 166610069
N,N-dimethyl-4-oxo-7-(trifluoromethyl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 100760238
3,3-dimethyl-7-(trifluoromethyl)-2,4-dihydro-1,4-benzoxazine
CID 115095228
6,6-dimethyl-7H-[1,3]dioxolo[4,5-g]chromen-8-one
CID 12531628
(2E)-2-[2,2-diethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]acetamide;(2E)-N-[2-oxo-3-(oxolan-2-ylmethyl)-1,4-dihydroquinazolin-7-yl]-2-[7-(trifluoromethyl)spiro[3H-chromene-2,1'-cyclobutane]-4-ylidene]acetamide
CID 161035751

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde?
The IUPAC name of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde (CID 87544242) is (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde.
What is the SMILES notation for (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde?
The canonical SMILES for (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde is CC1(C)C/C(=C\C=O)c2ccc(C(F)(F)F)cc2O1.
What is the InChIKey of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde?
The InChIKey is OIIQSDYFOIILKZ-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H13F3O2/c1-13(2)8-9(5-6-18)11-4-3-10(14(15,16)17)7-12(11)19-13/h3-7H,8H2,1-2H3/b9-5+.
What are the key properties of (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde?
(2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde has a molecular weight of 270.25 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2,2-dimethyl-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetaldehyde is sourced from PubChem (CID 87544242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).