4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one

C6H3F9O — CID 12735374

IUPAC4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one
SMILESCC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F9O/c1-2(16)3(4(7,8)9,5(10,11)12)6(13,14)15/h1H3
InChIKeyUYXYWTJCPORYAG-UHFFFAOYSA-N
MW262.07 g/mol
LogP3.25
Rot. Bonds1

About 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one

4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one (PubChem CID 12735374) has the molecular formula C6H3F9O and a molecular weight of 262.07 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one
PubChem CID12735374
Molecular FormulaC6H3F9O
Molecular Weight262.07 g/mol
Exact Mass262.00
IUPAC Name4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one
SMILESCC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H3F9O/c1-2(16)3(4(7,8)9,5(10,11)12)6(13,14)15/h1H3
InChIKeyUYXYWTJCPORYAG-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.07
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one (CID 12735374) is 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one is CC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one?
The InChIKey is UYXYWTJCPORYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F9O/c1-2(16)3(4(7,8)9,5(10,11)12)6(13,14)15/h1H3.
What are the key properties of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one?
4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one has a molecular weight of 262.07 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-one is sourced from PubChem (CID 12735374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).