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

C6H5F9O — CID 23262297

IUPAC4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-ol
SMILESCC(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9O/c1-2(16)3(4(7,8)9,5(10,11)12)6(13,14)15/h2,16H,1H3
InChIKeyMBIKUGZCDFBBQN-UHFFFAOYSA-N
MW264.09 g/mol
LogP3.04
Rot. Bonds1

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

4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-ol (PubChem CID 23262297) has the molecular formula C6H5F9O and a molecular weight of 264.09 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-ol
PubChem CID23262297
Molecular FormulaC6H5F9O
Molecular Weight264.09 g/mol
Exact Mass264.02
IUPAC Name4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-ol
SMILESCC(O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9O/c1-2(16)3(4(7,8)9,5(10,11)12)6(13,14)15/h2,16H,1H3
InChIKeyMBIKUGZCDFBBQN-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 53.04
H-Bond Donors ≤ 51
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-ol?
The IUPAC name of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-ol (CID 23262297) is 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-ol?
The canonical SMILES for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-ol 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-ol?
The InChIKey is MBIKUGZCDFBBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9O/c1-2(16)3(4(7,8)9,5(10,11)12)6(13,14)15/h2,16H,1H3.
What are the key properties of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-ol?
4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-2-ol has a molecular weight of 264.09 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 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-ol is sourced from PubChem (CID 23262297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).