2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol

C13H18F2O — CID 80605126

IUPAC2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol
SMILESCC(C)(C)c1ccc(C(C)(O)C(F)F)cc1
InChIInChI=1S/C13H18F2O/c1-12(2,3)9-5-7-10(8-6-9)13(4,16)11(14)15/h5-8,11,16H,1-4H3
InChIKeyYNQRXTOZPIFZRX-UHFFFAOYSA-N
MW228.28 g/mol
LogP3.46
Rot. Bonds2

About 2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol

2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol (PubChem CID 80605126) has the molecular formula C13H18F2O and a molecular weight of 228.28 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol
PubChem CID80605126
Molecular FormulaC13H18F2O
Molecular Weight228.28 g/mol
Exact Mass228.13
IUPAC Name2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol
SMILESCC(C)(C)c1ccc(C(C)(O)C(F)F)cc1
InChIInChI=1S/C13H18F2O/c1-12(2,3)9-5-7-10(8-6-9)13(4,16)11(14)15/h5-8,11,16H,1-4H3
InChIKeyYNQRXTOZPIFZRX-UHFFFAOYSA-N
XLogP3.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol?
The IUPAC name of 2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol (CID 80605126) is 2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol?
The canonical SMILES for 2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol is CC(C)(C)c1ccc(C(C)(O)C(F)F)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol?
The InChIKey is YNQRXTOZPIFZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O/c1-12(2,3)9-5-7-10(8-6-9)13(4,16)11(14)15/h5-8,11,16H,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol?
2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol has a molecular weight of 228.28 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-1,1-difluoropropan-2-ol is sourced from PubChem (CID 80605126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).