2-tert-butyl-5-chloro-4-(difluoromethyl)phenol

C11H13ClF2O — CID 167323133

IUPAC2-tert-butyl-5-chloro-4-(difluoromethyl)phenol
SMILESCC(C)(C)c1cc(C(F)F)c(Cl)cc1O
InChIInChI=1S/C11H13ClF2O/c1-11(2,3)7-4-6(10(13)14)8(12)5-9(7)15/h4-5,10,15H,1-3H3
InChIKeyTUMDCWRQLVBQSF-UHFFFAOYSA-N
MW234.67 g/mol
LogP4.28
Rot. Bonds1

About 2-tert-butyl-5-chloro-4-(difluoromethyl)phenol

2-tert-butyl-5-chloro-4-(difluoromethyl)phenol (PubChem CID 167323133) has the molecular formula C11H13ClF2O and a molecular weight of 234.67 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-4-(difluoromethyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-4-(difluoromethyl)phenol
PubChem CID167323133
Molecular FormulaC11H13ClF2O
Molecular Weight234.67 g/mol
Exact Mass234.06
IUPAC Name2-tert-butyl-5-chloro-4-(difluoromethyl)phenol
SMILESCC(C)(C)c1cc(C(F)F)c(Cl)cc1O
InChIInChI=1S/C11H13ClF2O/c1-11(2,3)7-4-6(10(13)14)8(12)5-9(7)15/h4-5,10,15H,1-3H3
InChIKeyTUMDCWRQLVBQSF-UHFFFAOYSA-N
XLogP4.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.67
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-4-(difluoromethyl)phenol?
The IUPAC name of 2-tert-butyl-5-chloro-4-(difluoromethyl)phenol (CID 167323133) is 2-tert-butyl-5-chloro-4-(difluoromethyl)phenol.
What is the SMILES notation for 2-tert-butyl-5-chloro-4-(difluoromethyl)phenol?
The canonical SMILES for 2-tert-butyl-5-chloro-4-(difluoromethyl)phenol is CC(C)(C)c1cc(C(F)F)c(Cl)cc1O.
What is the InChIKey of 2-tert-butyl-5-chloro-4-(difluoromethyl)phenol?
The InChIKey is TUMDCWRQLVBQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2O/c1-11(2,3)7-4-6(10(13)14)8(12)5-9(7)15/h4-5,10,15H,1-3H3.
What are the key properties of 2-tert-butyl-5-chloro-4-(difluoromethyl)phenol?
2-tert-butyl-5-chloro-4-(difluoromethyl)phenol has a molecular weight of 234.67 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-4-(difluoromethyl)phenol is sourced from PubChem (CID 167323133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).