2-(difluoromethyl)-4,4,4-trifluorobutanal

C5H5F5O — CID 84767037

IUPAC2-(difluoromethyl)-4,4,4-trifluorobutanal
SMILESO=CC(CC(F)(F)F)C(F)F
InChIInChI=1S/C5H5F5O/c6-4(7)3(2-11)1-5(8,9)10/h2-4H,1H2
InChIKeyPFHVYZHWUVAHHB-UHFFFAOYSA-N
MW176.08 g/mol
LogP2.02
Rot. Bonds3

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

2-(difluoromethyl)-4,4,4-trifluorobutanal (PubChem CID 84767037) has the molecular formula C5H5F5O and a molecular weight of 176.08 g/mol. Its IUPAC name is 2-(difluoromethyl)-4,4,4-trifluorobutanal.

Molecular Properties

Compound Name2-(difluoromethyl)-4,4,4-trifluorobutanal
PubChem CID84767037
Molecular FormulaC5H5F5O
Molecular Weight176.08 g/mol
Exact Mass176.03
IUPAC Name2-(difluoromethyl)-4,4,4-trifluorobutanal
SMILESO=CC(CC(F)(F)F)C(F)F
InChIInChI=1S/C5H5F5O/c6-4(7)3(2-11)1-5(8,9)10/h2-4H,1H2
InChIKeyPFHVYZHWUVAHHB-UHFFFAOYSA-N
XLogP2.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.08
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,2-dichloroethene;1,1,1,3,3-pentafluoropropane
CID 90282303
1,3,3,3-tetrafluoropropan-1-ol;hydrate
CID 153370161
1,1,1,3-tetrafluoro-3-(1,3,3,3-tetrafluoropropyldisulfanyl)propane
CID 88585021
4,4,4-trifluoro-3-oxo-2-(2,2,2-trifluoroethyl)butanal
CID 137451351
2,2-bis(1,3,3,4,4,5,5,6,6,6-decafluorohexylsulfanyl)acetaldehyde
CID 88644276
1,1,1,3,3-pentafluoropropane;(Z)-1,3,3,3-tetrafluoroprop-1-ene
CID 118107957
2,4,4,4-tetrafluorobutanoic acid
CID 24794893
2-(difluoromethyl)-4,4,4-trifluorobutan-1-ol
CID 84767515
ethyl 4,4,4-trifluoro-2-formylbutanoate
CID 10997959
(3S)-1,1,1-trifluoro-3-iodobutane
CID 95036326
N-(5,5,5-trifluoropent-1-en-3-yl)formamide
CID 118052165
1,1,1-trifluoro-3-(4,4,4-trifluorobutan-2-ylsulfanyl)butane
CID 87155190

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4,4,4-trifluorobutanal?
The IUPAC name of 2-(difluoromethyl)-4,4,4-trifluorobutanal (CID 84767037) is 2-(difluoromethyl)-4,4,4-trifluorobutanal.
What is the SMILES notation for 2-(difluoromethyl)-4,4,4-trifluorobutanal?
The canonical SMILES for 2-(difluoromethyl)-4,4,4-trifluorobutanal is O=CC(CC(F)(F)F)C(F)F.
What is the InChIKey of 2-(difluoromethyl)-4,4,4-trifluorobutanal?
The InChIKey is PFHVYZHWUVAHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F5O/c6-4(7)3(2-11)1-5(8,9)10/h2-4H,1H2.
What are the key properties of 2-(difluoromethyl)-4,4,4-trifluorobutanal?
2-(difluoromethyl)-4,4,4-trifluorobutanal has a molecular weight of 176.08 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4,4,4-trifluorobutanal is sourced from PubChem (CID 84767037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).