4-(diethylamino)-2,2,4-trifluorobutanal

C8H14F3NO — CID 121348403

IUPAC4-(diethylamino)-2,2,4-trifluorobutanal
SMILESCCN(CC)C(F)CC(F)(F)C=O
InChIInChI=1S/C8H14F3NO/c1-3-12(4-2)7(9)5-8(10,11)6-13/h6-7H,3-5H2,1-2H3
InChIKeyURBHQDJQHKJZOH-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.85
Rot. Bonds6

About 4-(diethylamino)-2,2,4-trifluorobutanal

4-(diethylamino)-2,2,4-trifluorobutanal (PubChem CID 121348403) has the molecular formula C8H14F3NO and a molecular weight of 197.20 g/mol. Its IUPAC name is 4-(diethylamino)-2,2,4-trifluorobutanal.

Molecular Properties

Compound Name4-(diethylamino)-2,2,4-trifluorobutanal
PubChem CID121348403
Molecular FormulaC8H14F3NO
Molecular Weight197.20 g/mol
Exact Mass197.10
IUPAC Name4-(diethylamino)-2,2,4-trifluorobutanal
SMILESCCN(CC)C(F)CC(F)(F)C=O
InChIInChI=1S/C8H14F3NO/c1-3-12(4-2)7(9)5-8(10,11)6-13/h6-7H,3-5H2,1-2H3
InChIKeyURBHQDJQHKJZOH-UHFFFAOYSA-N
XLogP1.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2,2,4-trifluorobutanal?
The IUPAC name of 4-(diethylamino)-2,2,4-trifluorobutanal (CID 121348403) is 4-(diethylamino)-2,2,4-trifluorobutanal.
What is the SMILES notation for 4-(diethylamino)-2,2,4-trifluorobutanal?
The canonical SMILES for 4-(diethylamino)-2,2,4-trifluorobutanal is CCN(CC)C(F)CC(F)(F)C=O.
What is the InChIKey of 4-(diethylamino)-2,2,4-trifluorobutanal?
The InChIKey is URBHQDJQHKJZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO/c1-3-12(4-2)7(9)5-8(10,11)6-13/h6-7H,3-5H2,1-2H3.
What are the key properties of 4-(diethylamino)-2,2,4-trifluorobutanal?
4-(diethylamino)-2,2,4-trifluorobutanal has a molecular weight of 197.20 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2,2,4-trifluorobutanal is sourced from PubChem (CID 121348403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).