1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol

C15H17F7O — CID 156766062

IUPAC1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol
SMILESCCC(C)c1ccc(C(O)CC(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H17F7O/c1-3-9(2)10-4-6-11(7-5-10)12(23)8-13(16,14(17,18)19)15(20,21)22/h4-7,9,12,23H,3,8H2,1-2H3
InChIKeyBCKBWXHUUNBPIA-UHFFFAOYSA-N
MW346.29 g/mol
LogP5.46
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol

1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol (PubChem CID 156766062) has the molecular formula C15H17F7O and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol
PubChem CID156766062
Molecular FormulaC15H17F7O
Molecular Weight346.29 g/mol
Exact Mass346.12
IUPAC Name1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol
SMILESCCC(C)c1ccc(C(O)CC(F)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H17F7O/c1-3-9(2)10-4-6-11(7-5-10)12(23)8-13(16,14(17,18)19)15(20,21)22/h4-7,9,12,23H,3,8H2,1-2H3
InChIKeyBCKBWXHUUNBPIA-UHFFFAOYSA-N
XLogP5.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.29
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol (CID 156766062) is 1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol is CCC(C)c1ccc(C(O)CC(F)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol?
The InChIKey is BCKBWXHUUNBPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F7O/c1-3-9(2)10-4-6-11(7-5-10)12(23)8-13(16,14(17,18)19)15(20,21)22/h4-7,9,12,23H,3,8H2,1-2H3.
What are the key properties of 1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol?
1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol has a molecular weight of 346.29 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3,4,4,4-tetrafluoro-3-(trifluoromethyl)butan-1-ol is sourced from PubChem (CID 156766062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).