4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol

C6H5F9O — CID 2782627

IUPAC4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol
SMILESOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9O/c7-4(8,9)3(1-2-16,5(10,11)12)6(13,14)15/h16H,1-2H2
InChIKeyBUPOXNIZANUQTQ-UHFFFAOYSA-N
MW264.09 g/mol
LogP3.04
Rot. Bonds2

About 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol

4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol (PubChem CID 2782627) 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-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol
PubChem CID2782627
Molecular FormulaC6H5F9O
Molecular Weight264.09 g/mol
Exact Mass264.02
IUPAC Name4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol
SMILESOCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9O/c7-4(8,9)3(1-2-16,5(10,11)12)6(13,14)15/h16H,1-2H2
InChIKeyBUPOXNIZANUQTQ-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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-1-ol?
The IUPAC name of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol (CID 2782627) is 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol is OCCC(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-1-ol?
The InChIKey is BUPOXNIZANUQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9O/c7-4(8,9)3(1-2-16,5(10,11)12)6(13,14)15/h16H,1-2H2.
What are the key properties of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol?
4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol has a molecular weight of 264.09 g/mol, XLogP of 3.04, 2 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-1-ol is sourced from PubChem (CID 2782627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).