(2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal

C6H7F3O2 — CID 162584398

IUPAC(2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal
SMILESCO/C=C(\C=O)CC(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-11-4-5(3-10)2-6(7,8)9/h3-4H,2H2,1H3/b5-4-
InChIKeyDBJRGSATFQJCEL-PLNGDYQASA-N
MW168.11 g/mol
LogP1.67
Rot. Bonds3

About (2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal

(2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal (PubChem CID 162584398) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is (2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal.

Molecular Properties

Compound Name(2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal
PubChem CID162584398
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name(2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal
SMILESCO/C=C(\C=O)CC(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-11-4-5(3-10)2-6(7,8)9/h3-4H,2H2,1H3/b5-4-
InChIKeyDBJRGSATFQJCEL-PLNGDYQASA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 10997657
4-Ethoxy-1,1,1-trifluoro-3-methylbut-3-EN-2-one
CID 71346495
(3E)-4-Ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
CID 71501380
4-Ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
CID 78088571
(Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal
CID 87319043
(2E)-2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanal
CID 88242025
3-Ethoxy-2-(trifluoromethyl)prop-2-enal
CID 91332125
(Z)-4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 124638220
(E)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
CID 15470657
(Z)-1,1,1-trifluoro-4-methoxy-3-methylbut-3-en-2-one
CID 45119161
1,1,1-Trifluoro-4-methoxy-3-methylbut-3-en-2-one
CID 71436110
2-(Ethoxymethylene)butanal
CID 53829588

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal?
The IUPAC name of (2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal (CID 162584398) is (2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal.
What is the SMILES notation for (2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal?
The canonical SMILES for (2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal is CO/C=C(\C=O)CC(F)(F)F.
What is the InChIKey of (2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal?
The InChIKey is DBJRGSATFQJCEL-PLNGDYQASA-N. The full InChI is InChI=1S/C6H7F3O2/c1-11-4-5(3-10)2-6(7,8)9/h3-4H,2H2,1H3/b5-4-.
What are the key properties of (2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal?
(2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal has a molecular weight of 168.11 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,4,4-trifluoro-2-(methoxymethylidene)butanal is sourced from PubChem (CID 162584398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).